[ CAS No. 626-77-7 ] {[proInfo.proName]}

Name: 626-77-7|Propyl hexanoate|98%
Brand: Ambeed
SKU: A623455
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Quality Control of [ 626-77-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 626-77-7 ]

SDS Specification

Alternatived Products of [ 626-77-7 ]

Product Details of [ 626-77-7 ]

CAS No. :	626-77-7	MDL No. :	MFCD00053803
Formula :	C₉H₁₈O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTUIWRWYYVBCFT-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	12293
Synonyms :

Calculated chemistry of [ 626-77-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.66
TPSA :	26.3 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.09 mg/ml ; 0.0069 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.134 mg/ml ; 0.000849 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.276 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 626-77-7 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 626-77-7 ]

* 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 [ 626-77-7 ]

[ 626-77-7 ] Synthesis Path-Downstream 1~14

1
[ 71-23-8 ]
[ 142-61-0 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine

Reference： [1]Althouse et al. [Journal of the American Oil Chemists' Society, 1947, vol. 24, p. 257]

2
[ 71-23-8 ]
[ 142-62-1 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	Stage #1: hexanoic acid With dmap In tetrahydrofuran; dichloromethane at 25℃; for 0.166667h; Inert atmosphere; Stage #2: propan-1-ol In tetrahydrofuran; dichloromethane at 25℃; for 0.25h; Inert atmosphere;
89%	With pyridine; N,N'-dibromo-N,N'-(1,2-ethanediyl)bis(p-toluenesulfonamide); triphenylphosphine In dichloromethane at 20℃;
77%	at 150℃; for 2.5h;

	With sulfuric acid In 1,4-dioxane at 60℃;
	With sulfuric acid In 1,4-dioxane at 60℃;
	With toluene-4-sulfonic acid; benzene
82 %Chromat.	With rapeseed lipase acetone powder In hexane at 40℃; for 48h; Enzymatic reaction;
	With polyisobutylene bound 3-sulfoanisole at 70℃; for 5h;

Reference： [1]Pathak, Gunindra; Rokhum, Lalthazuala [ACS Combinatorial Science, 2015, vol. 17, # 9, p. 483 - 487]
[2]Khazaei, Ardeshir; Mallakpour, Shadpour; Zolfigol, Mohammad Ali; Ghorbani-Vaghei, Ramin; Kolvari, Eskandar [Phosphorus, Sulfur and Silicon and the Related Elements, 2004, vol. 179, # 9, p. 1715 - 1721]
[3]Magerramov, M. N. [Russian Journal of Applied Chemistry, 1995, vol. 68, # 2.2, p. 291 - 293][Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1995, vol. 68, # 2, p. 335 - 337]
[4]Vojtko, J. [Zeitschrift fur Physikalische Chemie (Leipzig), 1990, vol. 271, # 6, p. 1227 - 1235]
[5]Vojtko, J. [Zeitschrift fur Physikalische Chemie (Leipzig), 1990, vol. 271, # 6, p. 1227 - 1235]
[6]Hoback; Parsons; Bartlett [Journal of the American Chemical Society, 1943, vol. 65, p. 1606]
[7]Location in patent: scheme or table Liaquat, Muhammad [Journal of Molecular Catalysis B: Enzymatic, 2011, vol. 68, # 1, p. 59 - 65]
[8]Watson, Christopher B.; Kuechle, Adrianna; Bergbreiter, David E. [Green Chemistry, 2021, vol. 23, # 3, p. 1266 - 1273]

3
[ 30504-40-6 ]
[ 142-62-1 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	With diethylazodicarboxylate In tetrahydrofuran

Reference： [1]Mitsunobu,O.; Eguchi,M. [Bulletin of the Chemical Society of Japan, 1971, vol. 44, p. 3427 - 3430]

4
[ 626-77-7 ]
[ 71-23-8 ]
[ 142-62-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; water In 1,4-dioxane at 60℃;

Reference： [1]Vojtko, J. [Zeitschrift fur Physikalische Chemie (Leipzig), 1990, vol. 271, # 6, p. 1227 - 1235]

5
[ 71-23-8 ]
[ 106-70-7 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
79%	With chloro-trimethyl-silane for 2h; Heating;

Reference： [1]Eras, Jordi; Llovera, Montserrat; Ferran, Xavier; Canela, Ramon [Synthetic Communications, 1999, vol. 29, # 7, p. 1129 - 1133]

Yield	Reaction Conditions	Operation in experiment
	Capronsaeure, Propen, Methansulfonsaeure, Druck;
	Capronsaeure, Propen, BF3*Et2O, Druck;
	Capronsaeure, Propen, ZnCl2, Druck;

Exemplary of compounds represented by formula II are, for example ... propyl acetate hexyl acetate methyl propanoate ethyl butanoate propyl hexanoate methyl dodecanoate hexyl dodecanoate

7
[ 71-23-8 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid

Reference： [1]Gartenmeister [Justus Liebigs Annalen der Chemie, 1886, vol. 233, p. 256]

8
[ 6140-80-3 ]
[ 142-61-0 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
81%	With molybdenum(V) chloride In dichloromethane at 80℃; for 1h;

Reference： [1]Guo; Miyaji; Gao; Hara; Takahashi [Chemical Communications, 2001, # 11, p. 1018 - 1019]

9
[ 1471-03-0 ]
[ 142-61-0 ]
[ 626-77-7 ]

Yield	Reaction Conditions	Operation in experiment
81%	With molybdenum(V) chloride In 1,2-dichloro-ethane at 80℃; for 1h;

Reference： [1]Guo, Qiaoxia; Miyaji, Taichi; Hara, Ryuichiro; Shen, Baojian; Takahashi, Tamotsu [Tetrahedron, 2002, vol. 58, # 36, p. 7327 - 7334]

10
[ 626-77-7 ]
[ 71-23-8 ]
[ 187737-37-7 ]
[ 927-49-1 ]

Yield	Reaction Conditions	Operation in experiment
	With Ce_0.5Zr_0.5O₂ at 349.84℃;

Reference： [1]Location in patent: experimental part Gaertner, Christian A.; Serrano-Ruiz, Juan Carlos; Braden, Drew J.; Dumesic, James A. [Journal of Catalysis, 2009, vol. 266, # 1, p. 71 - 78]

11
[ 626-77-7 ]
[ 111-27-3 ]
[ 71-23-8 ]
[ 6378-65-0 ]

Yield	Reaction Conditions	Operation in experiment
88 %Chromat.	With cerium(IV) oxide at 160℃; for 32h;

Reference： [1]Tamura, Masazumi; Hakim Siddiki; Shimizu, Ken-Ichi [Green Chemistry, 2013, vol. 15, # 6, p. 1641 - 1646]

12
[ 626-77-7 ]
[ 111-27-3 ]

Yield	Reaction Conditions	Operation in experiment
100%	With C₅₆H₇₀Cl₃N₁₀Ru₂⁽¹⁺⁾*F₆P^(1-); potassium <i>tert</i>-butylate; hydrogen In tetrahydrofuran; dodecane at 70℃; for 16h; Inert atmosphere; Glovebox; Autoclave;

Reference： [1]Filonenko, Georgy A.; Aguila, Mae Joanne B.; Schulpen, Erik N.; Van Putten, Robbert; Wiecko, Jelena; Müller, Christian; Lefort, Laurent; Hensen, Emiel J. M.; Pidko, Evgeny A. [Journal of the American Chemical Society, 2015, vol. 137, # 24, p. 7620 - 7623]

13
[ 626-77-7 ]
[ 142-62-1 ]

Yield	Reaction Conditions	Operation in experiment
89%	With octadecyltriethoxysilane-treated high-silica Hβ-20 zeolite In water at 130℃; for 24h;	2.4. Catalytic tests General procedure: The heterogeneous catalysts, stored under ambient conditions,were used for catalytic reactions without any pretreatment. Typically,ester (1 mmol), 1 mL H2O and 10 mg of catalysts and a magneticstarter bar were added to a reaction vessel (Pyrex pressuretube, 13 mL), and the mixture was heated at 130 °C under air withstirring at 300 rpm. For the catalytic tests in Table 1 and kineticstudy, conversions and yields were determined by GC-FID usingn-dodecane as an internal standard as follows. After completionof the reaction, acetone (7 mL) was added to the mixture, andthe catalyst was separated by centrifugation. Then, n-dodecane(0.2 mmol) was added to the reaction mixture, and the mixturewas analyzed by GC-FID and GC-MS. The GC-FID sensitivities ofthe products were determined using commercial carboxylic acidsor the isolated products after the reaction. For some of the productsin Tables 2 and 3, we determined isolated yields of the carboxylicacids as follows. After the filtration of the catalyst, followed bywashing the catalyst with acetone (6 mL), and by evaporation,the product was isolated by column chromatography using silicagel 60 (spherical, 63-210 μm, Kanto Chemical Co. Ltd.) with hexane/ethyl acetate (60/40-80/20) as the eluting solvent, followedby analyses by 1H NMR, 13C NMR and GC-MS equipped with thesame column as GC-FID.
89%	With pyrographite; sodium hydroxide In water at 20℃; for 24h;	General procedure for the alkaline hydrolysis of ester 1 mediated by activated charcoal General procedure: A solution of NaOH (120 mg, 3.0 mmol) in water (2.0 mL) was added to a mixture of ester 1g (284 mg, 2.0 mmol) and activated charcoal (400 mg) in a 10 mL flask. The mixture was stirred at 700 rpm at room temperature for 3 minutes. After stirring the mixture at 400 rpm for 24 h, the mixture was acidified with 3 M-sulfuric acid and Et2O (10 mL) was added. Activated charcoal was removed by filtration and washed with ether. The mixture was extracted with ether three times. The combined extracts were washed with water (2 mL×2), dried, and evaporated. The residue was purified by column chromatography on silica gel using heptane-acetone (3 : 1) as eluent to give 2g (233 mg, 91%). When the products 2 were solids, the next work-up procedure without organic solvents is possible; A solution of NaOH (120 mg, 3.0 mmol) in water (2.0 mL) was added to a mixture of ester 1b (272 mg, 2.0 mmol) and activated charcoal (400 mg) in a 10 mL flask. The mixture was stirred at 700 rpm at room temperature for 2 minutes. After stirring at 400 rpm for 24 h, activated charcoal was removed by filtration and washed with water. The filtrate was acidified with 6 M-Hydrochloric acid. The resulting precipitate was filtered and washed with water (2 mL×2) to give 2b (180 mg, 74%). Compound 2b was recrystallized from heptane.

Reference： [1]Siddiki; Toyao, Takashi; Kon, Kenichi; Touchy, Abeda S.; Shimizu, Ken-ichi [Journal of Catalysis, 2016, vol. 344, p. 741 - 748]
[2]Rohand, Taoufik; Tanemura, Kiyoshi [Tetrahedron Letters, 2020, vol. 61, # 44]

14
[ 4485-09-0 ]
[ 626-77-7 ]
[ 540-18-1 ]

Yield	Reaction Conditions	Operation in experiment
60 % ee	With baeyer-villiger monooxygenases 2 In ethanol at 24℃; for 24h; Enzymatic reaction;

Reference： [1]Bianchi, Dario A.; Carabajal, María Ayelén; Ceccoli, Romina D.; Rial, Daniela V. [Molecular catalysis, 2020, vol. 486]

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Isomers

Technical Information

• Acyl Group Substitution • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Amines Convert Esters into Amides • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Grignard Reagents Transform Esters into Alcohols • Hantzsch Pyridine Synthesis • Heat of Combustion • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification

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P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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Code	Phrase
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P320
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P321
P322
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

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. 626-77-7 ] {[proInfo.proName]}

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Physicochemical Properties

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Druglikeness

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[ 626-77-7 ] Synthesis Path-Downstream 1~14

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Aliphatic Chain Hydrocarbons

Esters

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[ 626-77-7 ]