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CAS No.: | 929-77-1 |
---|---|
Name: | BEHENIC ACID METHYL ESTER |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C23H46O2 |
Molecular Weight: | 354.617 |
Synonyms: | Behenicacid methyl ester;Kemester 9022;Kemester 9027-90;Methyl behenate;Methyldocosanoate;Methyl n-docosanoate;NSC 158426; |
EINECS: | 213-207-8 |
Density: | 0.861 g/cm3 |
Melting Point: | 54-56 °C(lit.) |
Boiling Point: | 398 °C at 760 mmHg |
Flash Point: | 197.7 °C |
Safety: | 24/25 |
PSA: | 26.30000 |
LogP: | 7.98130 |
behenic acid methyl ester
Conditions | Yield |
---|---|
With hydrogen; palladium dichloride In dichloromethane at 20℃; under 760 Torr; | 98% |
Conditions | Yield |
---|---|
With triethylamine at 160℃; for 5h; Autoclave; Green chemistry; | 95% |
With diiron nonacarbonyl at 180℃; for 1h; Sealed tube; |
15-(methoxycarbonyl)pentadecanoic acid
Octanoic acid
A
tetradecane
B
behenic acid methyl ester
C
triacontanedioic acid dimethyl ester
Conditions | Yield |
---|---|
With sodium methylate In methanol at 27℃; Kolbe coupling; Electrochemical reaction; Pt anode; graphite cathode; | A n/a B 72% C n/a |
Conditions | Yield |
---|---|
With sodium methylate In methanol at 35℃; electrolysis on Pt electrode, 0.05 amps, 50-60 volts; | 45.2% |
Conditions | Yield |
---|---|
With diethyl ether | |
In Petroleum ether Acidic conditions; |
Conditions | Yield |
---|---|
With sulfuric acid | |
With sulfuric acid for 7h; Heating; | |
With sulfuric acid Heating; |
13-docosenoic acid methyl ester
behenic acid methyl ester
Conditions | Yield |
---|---|
With hydrogen; nickel at 190 - 200℃; Hydrogenation; |
Conditions | Yield |
---|---|
With methanol; sodium Electrolysis; |
Conditions | Yield |
---|---|
With sulfuric acid for 6h; Heating; |
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The Docosanoic acid, methylester, with the CAS registry number 929-77-1 and EINECS registry number 213-207-8, has the systematic name and IUPAC name of methyl docosanoate. It is a kind of organics, and should be stored at 2-8°C. And the molecular formula of the chemical is C23H46O2.
The characteristics of Docosanoic acid, methylester are as followings: (1)ACD/LogP: 10.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.8; (4)ACD/LogD (pH 7.4): 10.8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 110.37 cm3; (15)Molar Volume: 411.6 cm3; (16)Polarizability: 43.75×10-24cm3; (17)Surface Tension: 31 dyne/cm; (18)Density: 0.861 g/cm3; (19)Flash Point: 197.7 °C; (20)Enthalpy of Vaporization: 64.85 kJ/mol; (21)Boiling Point: 398 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-06 mmHg at 25°C.
Preparation of Docosanoic acid, methylester: This chemical can be prepared by docos-9-enoic acid methyl ester. The reaction will need reagent TDA-1 and H2, catelyst PdCl2, and the menstruum CH2Cl2. The reaction temperature of 20°C, and pressure of 760Pa, and the yield is about 16%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
(3)InChIKey: QSQLTHHMFHEFIY-UHFFFAOYAM