[ CAS No. 625-38-7 ] {[proInfo.proName]}

Name: 625-38-7|3-Butenoic Acid|95% +(stabilized with TBC)
Brand: Ambeed
SKU: A507494
Price: 9.0 USD
Availability: InStock
Rating: 98 (28 reviews)

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Cat. No.: {[proInfo.prAm]}

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Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Structure of 625-38-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 625-38-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 625-38-7 ]

SDS Specification

Alternatived Products of [ 625-38-7 ]

Product Details of [ 625-38-7 ]

CAS No. :	625-38-7	MDL No. :	MFCD00002782
Formula :	C₄H₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVEOYINWKBTPIZ-UHFFFAOYSA-N
M.W :	86.09	Pubchem ID :	32743
Synonyms :	Vinylacetic acid	Chemical Name :	3-Butenoic Acid

Calculated chemistry of [ 625-38-7 ]

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.64
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	22.9 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	11.2 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	86.3 mg/ml ; 1.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 625-38-7 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P210-P304+P340-P303+P361+P353-P305+P351+P338-P310-P363-P370+P378-P330-P331-P403+P233-P501	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 625-38-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 625-38-7 ]

[ 625-38-7 ] Synthesis Path-Downstream 1~18

1
[ 625-38-7 ]
[ 2623-86-1 ]

Yield	Reaction Conditions	Operation in experiment
	With diethyl ether; hydrogen bromide
	With hydrogen bromide
	With hydrogen bromide; acetic acid

	With water; hydrogen bromide
	With hexane; hydrogen bromide; diphenylamine

Reference： [1]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]
[2]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]
[3]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]
[4]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]
[5]Michael; Mason [Journal of the American Chemical Society, 1943, vol. 65, p. 684] Linstead; Rydon [Journal of the Chemical Society, 1934, p. 1998]

2
[ 625-38-7 ]
[ 59100-59-3 ]
[ 141522-67-0 ]

Yield	Reaction Conditions	Operation in experiment
98%	With toluene-4-sulfonic acid; hydroquinone

Reference： [1]Jacobs, Howard A.; Day, Gary M.; Jackson, W. Roy; Simon, George P.; Watson, Keith G.; Zheng, S. [Australian Journal of Chemistry, 1992, vol. 45, # 4, p. 695 - 702]

3
[ 625-38-7 ]
[ 83883-25-4 ]
[ 141522-65-8 ]

Yield	Reaction Conditions	Operation in experiment
86%	With toluene-4-sulfonic acid; hydroquinone

Reference： [1]Jacobs, Howard A.; Day, Gary M.; Jackson, W. Roy; Simon, George P.; Watson, Keith G.; Zheng, S. [Australian Journal of Chemistry, 1992, vol. 45, # 4, p. 695 - 702]

4
[ 625-38-7 ]
[ 33278-09-0 ]

Yield	Reaction Conditions	Operation in experiment
70%	With Oxone; sodium hydrogencarbonate In water; acetone at 20℃; for 4h;
7 g	With 3-chloro-benzenecarboperoxoic acid In dichloromethane Ambient temperature;
	With Oxone In water-d2 for 1.41667h; Ambient temperature; pH 6.8 (phosphate buffer); Yield given;

	With magnesium monoperoxyphthalate hexahydrate In water-d2 for 18h; Ambient temperature; pH 6.5 (phosphate buffer); Yield given;
	With Oxone; potassium hydroxide In water

Reference： [1]Grill, Joseph M.; Ogle, James W.; Miller, Stephen A. [Journal of Organic Chemistry, 2006, vol. 71, # 25, p. 9291 - 9296]
[2]Morris; Ellis; Carrico; Yeager; Schroeder; Albarella; Boguslaski; Hornby; Rawson [Analytical chemistry, 1981, vol. 53, # 4, p. 658 - 665]
[3]Zheng, Tu-Cai; Richardson, David E. [Tetrahedron Letters, 1995, vol. 36, # 6, p. 833 - 836]
[4]Zheng, Tu-Cai; Richardson, David E. [Tetrahedron Letters, 1995, vol. 36, # 6, p. 837 - 840]
[5]Vink, Mandy K. S.; Schortinghuis, Christien A.; Luten, Jordy; Van Maarseveen, Jan H.; Schoemaker, Hans E.; Hiemstra, Henk; Rutjes, Floris P. J. T. [Journal of Organic Chemistry, 2002, vol. 67, # 22, p. 7869 - 7871]

5
[ 625-38-7 ]
[ 33278-09-0 ]
[ 1518-61-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 30 % Spectr. 2: 70 % Spectr.	With Oxone In water-d2 for 60h; Ambient temperature; pH 3 to 1;

Reference： [1]Zheng, Tu-Cai; Richardson, David E. [Tetrahedron Letters, 1995, vol. 36, # 6, p. 833 - 836]

6
[ 1951-12-8 ]
[ 187737-37-7 ]
[ 625-38-7 ]
[ 107-93-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 27.5% 2: 9.2% 3: 63.3%	With cyclohexene In gas at 350.1℃; ΔE(exct.);

Reference： [1]Chuchani, Gabriel; Martin, Ignacio; Rotinov, Alexandra; Dominguez, Rosa M.; Perez, Milogrados I. [Journal of Physical Organic Chemistry, 1995, vol. 8, p. 133 - 138]

7
[ 625-38-7 ]
[ 12258-64-9 ]
[ 2623-86-1 ]

Reference： [1]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]

8
[ 60-29-7 ]
[ 625-38-7 ]
[ 12258-64-9 ]
[ 2623-86-1 ]

Reference： [1]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]

9
[ 625-38-7 ]
[ 7732-18-5 ]
[ 12258-64-9 ]
[ 2623-86-1 ]

Reference： [1]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]

10
[ 625-38-7 ]
[ 12258-64-9 ]
[ 64-19-7 ]
[ 2623-86-1 ]

Reference： [1]Boorman; Linstead; Rydon [Journal of the Chemical Society, 1933, p. 573]

11
[ 625-38-7 ]
[ 110-54-3 ]
[ 12258-64-9 ]
[ 122-39-4 ]
[ 2623-86-1 ]

Reference： [1]Michael; Mason [Journal of the American Chemical Society, 1943, vol. 65, p. 684] Linstead; Rydon [Journal of the Chemical Society, 1934, p. 1998]

12
[ 625-38-7 ]
[ 201230-82-2 ]
[ 10316-79-7 ]
[ 1231260-22-2 ]

Yield	Reaction Conditions	Operation in experiment
65%	With acetylacetonatodicarbonylrhodium(l); hydrogen; pyridinium p-toluenesulfonate; 6,6′-[(3,3′-di-tert-butyl-5,5′-dimethoxy-1,1′-biphenyl-2,2′-diyl)bis(oxy)]bis(di-benzo[d,f][1,3,2]dioxaphosphepin) In tetrahydrofuran at 75℃; for 1.5h; Inert atmosphere; Microwave irradiation; optical yield given as %de; regioselective reaction;

Reference： [1]Location in patent: experimental part Salvadori, Jessica; Airiau, Etienne; Girard, Nicolas; Mann, André; Taddei, Maurizio [Tetrahedron, 2010, vol. 66, # 21, p. 3749 - 3753]

13
[ 625-38-7 ]
[ 924-41-4 ]
[ 1253384-28-9 ]

Yield	Reaction Conditions	Operation in experiment
92%	With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃;

Reference： [1]Location in patent: experimental part Cros, Fanny; Pelotier, Beatrice; Piva, Olivier [European Journal of Organic Chemistry, 2010, # 26, p. 5063 - 5070]

14
[ 139399-66-9 ]
[ 625-38-7 ]
N-(3-chloroquinolin-8-yl)but-3-enamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With pyridine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane at 20℃; for 16h;

Reference： [1]Nimmagadda, Sri Krishna; Liu, Mingyu; Karunananda, Malkanthi K.; Gao, De-Wei; Apolinar, Omar; Chen, Jason S.; Liu, Peng; Engle, Keary M. [Angewandte Chemie - International Edition, 2019, vol. 58, # 12, p. 3923 - 3927][Angew. Chem., 2019, vol. 131, # 12, p. 3963 - 3967,5]

15
[ 625-38-7 ]
[ 2517-43-3 ]
3-methoxy-1-butyl-3-butenoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With toluene-4-sulfonic acid In toluene at 130℃; for 4h; Dean-Stark; Inert atmosphere;	3 (Example 3)Synthesis of 3-methoxy-1-butyl-3-butenoate Vinylacetic acid synthesized in Example 1 (formula (1-0), 7.75 g, 90 mmol), 3-methoxy in a 100 mL two-necked flask equipped with a Dimroth reflux condenser, a Dean-Stark trap, and a nitrogen introduction tube -1-Butanol (9.37 g, 90 mmol), p-toluenesulfonic acid monohydrate (0.86 g, 4.5 mmol) and toluene (35 mL) were added. The two-necked flask was immersed in an oil bath, and the temperature of the oil bath was raised to 130 ° C. While maintaining the same temperature, the mixture was stirred for 4 hours under a nitrogen stream to distill off the by-produced water. The two-necked flask was cooled to room temperature (25 ° C.), washed three times with saturated aqueous sodium hydrogen carbonate (10 mL), further washed twice with distilled water (10 mL), and then dried over magnesium sulfate. After removing the magnesium sulfate, the solution was concentrated under reduced pressure. The resulting concentrated residue was distilled under reduced pressure in the same manner as in Example 2 to isolate compound (1-2a) (3-methoxy-1-butyl-3-butenoate) (12.33 g, yield 80%). The physical properties of the obtained compound (1-2a) are shown below.

Reference： [1]Current Patent Assignee: CHISSO CORPORATION - JP5803424, 2015, B2 Location in patent: Paragraph 0088-0089

16
[ 625-38-7 ]
[ 1765-93-1 ]
[ 15954-41-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; potassium <i>tert</i>-butylate; butan-1-ol at 40℃; Sealed tube; regioselective reaction;

Reference： [1]Deng, Ruohan; Engle, Keary M.; Fu, Yue; Gao, Yang; Li, Zi-Qi; Liu, Peng; Tran, Van T. [Angewandte Chemie - International Edition, 2020, vol. 59, # 51, p. 23306 - 23312][Angew. Chem., 2020, vol. 132, # 51, p. 23506 - 23512,7]

17
[ 625-38-7 ]
[ 38045-54-4 ]
(E)-4-(2,5-dimethylphenyl)but-3-enoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With bis-triphenylphosphine-palladium(II) chloride; copper diacetate In N,N-dimethyl-formamide at 100℃; for 10h; Sealed tube; regioselective reaction;

Reference： [1]Yang, Shan; Liu, Lingling; Zhou, Zheng; Huang, Zhibin; Zhao, Yingsheng [Organic Letters, 2021, vol. 23, # 2, p. 296 - 299]

18
[ 14148-44-8 ]
[ 625-38-7 ]
N-methyl-N-(quinolin-8-yl)but-3-enamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	With dmap; diisopropyl-carbodiimide In dichloromethane at 20℃; for 2.5h;

Reference： [1]Yang, Tao; Jiang, Yi; Luo, Yixin; Lim, Joel Jun Han; Lan, Yu; Koh, Ming Joo [Journal of the American Chemical Society, 2020, vol. 142, # 51, p. 21410 - 21419]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
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P342	If experiencing respiratory symptoms:
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P370 + P378	In case of fire:
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P401
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 625-38-7 ] {[proInfo.proName]}

Quality Control of [ 625-38-7 ]

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Druglikeness

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[ 625-38-7 ] Synthesis Path-Downstream 1~18

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Alkenes

Aliphatic Chain Hydrocarbons

Carboxylic Acids

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[ 625-38-7 ]