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[ CAS No. 106-32-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 106-32-1
Chemical Structure| 106-32-1
Structure of 106-32-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 106-32-1 ]

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Product Details of [ 106-32-1 ]

CAS No. :106-32-1 MDL No. :MFCD00009552
Formula : C10H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YYZUSRORWSJGET-UHFFFAOYSA-N
M.W : 172.26 Pubchem ID :7799
Synonyms :
Octanoic acid ethyl ester

Calculated chemistry of [ 106-32-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.47
TPSA : 26.3 Ų

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) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.423 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0288 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.116 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.93

Safety of [ 106-32-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352+P332+P313+P362+P364-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 106-32-1 ]

* 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.

  • Upstream synthesis route of [ 106-32-1 ]
  • Downstream synthetic route of [ 106-32-1 ]

[ 106-32-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 106-32-1 ]
  • [ 7377-03-9 ]
YieldReaction ConditionsOperation in experiment
91.1% With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water at 5 - 55℃; for 3 h; To the 1000 mL four-necked flask was added hydroxylamine hydrochloride(48.7 g, 0.70 mol, 1.4 eq), water (50 g),Ethanol (200 g, 2.3X), stirred at room temperature until hydroxylamine hydrochloride was dissolved,Then joinEthyl octanoate(86.7 g, 0.5 mol, 1.0 eq), Stirred at room temperature to form a two-phase system, and then cooled to 5 ~ 10 ,Slowly add 40percent KOH (168 g, 1.2 mol, 2.4 eq), Dripping finished, and then heated to 50 ~ 55 , insulation reaction 3 h,GC in the control of n-octanoic acid ethyl ester raw materials disappeared, stop the reaction,Cooled to 5-10 ° C, concentrated hydrochloric acid (90 mL) was added slowly,Adjust the pH = 6.4 ~ 6.7, precipitate a large number of white solid, filter,Dried at 50 for 8 h, the crude product was recrystallized from benzene,A white flocculent solid was 78.8 g, yield 91.1percent
Reference: [1] Patent: CN106966925, 2017, A, . Location in patent: Paragraph 0022; 0023
[2] Nippon Nogei Kagaku Kaishi, 1940, vol. 16, p. 504[3] Bl.agric.chem.Soc., 1940, vol. 16, p. 100[4] Chem.Abstr., 1941, p. 730
[5] Journal of the American Chemical Society, 1989, vol. 111, # 1, p. 114 - 120
[6] International Journal of Chemical Kinetics, 2016, vol. 48, # 10, p. 601 - 608
[7] Journal of Molecular Liquids, 2016, vol. 221, p. 805 - 814
  • 2
  • [ 106-32-1 ]
  • [ 7377-03-9 ]
  • [ 124-07-2 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 549 - 569
  • 3
  • [ 106-32-1 ]
  • [ 6304-39-8 ]
Reference: [1] Journal of the American Oil Chemists' Society, 1947, vol. 24, p. 333[2] Chem. Zentralbl., 1948 II 389,
[3] Journal of Carbohydrate Chemistry, 2000, vol. 19, # 3, p. 378 - 392
[4] Patent: EP323737, 1989, A1,
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 4, p. 526 - 531
[6] Journal of Heterocyclic Chemistry, 2010, vol. 47, # 4, p. 838 - 845
  • 4
  • [ 111-62-6 ]
  • [ 10028-15-6 ]
  • [ 141-78-6 ]
  • [ 112-05-0 ]
  • [ 106-32-1 ]
  • [ 123-29-5 ]
  • [ 64-19-7 ]
Reference: [1] Helvetica Chimica Acta, 1944, vol. 27, p. 957
  • 5
  • [ 40372-72-3 ]
  • [ 111-64-8 ]
  • [ 220727-26-4 ]
  • [ 106-32-1 ]
  • [ 5089-70-3 ]
  • [ 14814-09-6 ]
  • [ 60764-86-5 ]
  • [ 56706-10-6 ]
  • [ 56706-11-7 ]
Reference: [1] Patent: US6777569, 2004, B1, . Location in patent: Page column 9
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