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[ CAS No. 112-61-8 ] {[proInfo.proName]}

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Chemical Structure| 112-61-8
Chemical Structure| 112-61-8
Structure of 112-61-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-61-8 ]

CAS No. :112-61-8 MDL No. :MFCD00009005
Formula : C19H38O2 Boiling Point : -
Linear Structure Formula :CH3CO(CH2)17HO InChI Key :HPEUJPJOZXNMSJ-UHFFFAOYSA-N
M.W : 298.50 Pubchem ID :8201
Synonyms :
Stearic acid methyl ester;Methyl octadecanoate;C18:0 Methyl ester
Chemical Name :Methyl stearate

Calculated chemistry of [ 112-61-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 17
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.73
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.81
Log Po/w (XLOGP3) : 8.35
Log Po/w (WLOGP) : 6.42
Log Po/w (MLOGP) : 4.91
Log Po/w (SILICOS-IT) : 6.72
Consensus Log Po/w : 6.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.83
Solubility : 0.000442 mg/ml ; 0.00000148 mol/l
Class : Moderately soluble
Log S (Ali) : -8.77
Solubility : 0.000000509 mg/ml ; 0.0000000017 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.81
Solubility : 0.0000462 mg/ml ; 0.000000155 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.76

Safety of [ 112-61-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-61-8 ]

* 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 [ 112-61-8 ]

[ 112-61-8 ] Synthesis Path-Upstream   1~11

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Reference: [1] Phytochemistry (Elsevier), 1988, vol. 27, # 6, p. 1895 - 1896
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Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1431 - 1440
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Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 1998, vol. 75, # 6, p. 755 - 756
[2] Asian Journal of Chemistry, 2015, vol. 27, # 2, p. 458 - 462
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Reference: [1] Journal of Agricultural and Food Chemistry, 2014, vol. 62, # 15, p. 3348 - 3355
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Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 16-18
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Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 13-15
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Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 10-12
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Reference: [1] Patent: US2012/302778, 2012, A1, . Location in patent: Page/Page column 4
  • 9
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  • [ 98-86-2 ]
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YieldReaction ConditionsOperation in experiment
98.3% With sodium methylate In 5,5-dimethyl-1,3-cyclohexadiene for 1.25 h; Inert atmosphere; Reflux; Microwave irradiation 10125] The experimental apparatus consists of a classic glass, double jacketed chemical engineering reactor with a volume of 1 litre with an effective mixing system. This is topped with a separating column fitted with a variable-reflux condenser. It also has a recirculating loop fitted with a gear- type pump and a 600 W microwave generatotj0126] Add 440 mL xylenes, 178.76 g thsed methyl stearate and 42.87 g powdered sodium methoxide. Once the reagents have been added, render the reactor inert with a continuous flow of nitrogen gas. Recirculate the mixture through the external circuit at a rate of 15 kg/h. Bring to boiling and total reflux, and then switch the microwave sourceon.j0127] Add 68.45 g acetophenone over one hour. Once it has all been added, let the reaction continue for another 15 minutes. Throughout this time, draw any methanol and ethanol generated off the reaction mixture. After the 15 minutes of finishing time, switch off the microwave source and the heatet Acidify the mixture and then wash it.j0128] Analysis by gas phase chromatography shows that almost all the aceto-phenone is consumed and that the SBM titre is 98.3percent.10129] SBM productivity during the reaction phase is 173.2 kghm3.
Reference: [1] Patent: US2014/88325, 2014, A1, . Location in patent: Paragraph 0125; 0126; 0127; 0128; 0129
[2] Patent: US6410795, 2002, B1,
[3] Patent: US5015777, 1991, A,
[4] Patent: EP507013, 1992, A1,
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YieldReaction ConditionsOperation in experiment
74% With sulfuric acid In water; sodium hydrogencarbonate Example 6
Preparation of Benzoylstearoylmethane (SBM)
Xylenes (dry, 180 mL), sodium tert-pentoxide (17.9 g; 0.163 mol), and methyl stearate (41.5 g; 0.139 mol) were placed into a four-necked, round bottom, half-liter flask equipped with a stirrer, a thermometer, and a reflux condenser with a distillation valve.
The mixture was heated to 120° C. and kept at that temperature under a blanket of nitrogen.
Acetophenone (15.0 g; 0.125 mol) was added slowly over a period of 30 minutes by means of a syringe pump.
After 42 minutes, the distillation valve was opened and the distillate was removed as the reaction proceeded.
After 1:05 hours from the beginning of the addition of the ketone, the mixture was cooled down to room temperature.
Aqueous sulfuric acid (16percent) was added with stirring until the pH of the aqueous layer was acidic.
The organic layer was washed in a separation funnel with aqueous sodium bicarbonate and then with water.
The solvents were evaporated on a Rotovap, and the solid residue was crystallized from methanol, affording SBM (35.7 g, 74percent yield) having a purity of 98percent (GC).
Reference: [1] Patent: US6410795, 2002, B1,
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Reference: [1] Patent: US6410795, 2002, B1,
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