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Docosanoic acid, methylester

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Name

Docosanoic acid, methylester

EINECS 213-207-8
CAS No. 929-77-1 Density 0.861 g/cm3
PSA 26.30000 LogP 7.98130
Solubility N/A Melting Point 54-56 °C(lit.)
Formula C23H46O2 Boiling Point 398 °C at 760 mmHg
Molecular Weight 354.617 Flash Point 197.7 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 929-77-1 (BEHENIC ACID METHYL ESTER) Hazard Symbols N/A
Synonyms

Behenicacid methyl ester;Kemester 9022;Kemester 9027-90;Methyl behenate;Methyldocosanoate;Methyl n-docosanoate;NSC 158426;

Article Data 34

Docosanoic acid, methylester Synthetic route

methyl erucate

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With hydrogen; palladium dichloride In dichloromethane at 20℃; under 760 Torr;98%
112-85-6

n-docosanoic acid

616-38-6

carbonic acid dimethyl ester

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With triethylamine at 160℃; for 5h; Autoclave; Green chemistry;95%
With diiron nonacarbonyl at 180℃; for 1h; Sealed tube;
18451-85-9

15-(methoxycarbonyl)pentadecanoic acid

124-07-2

Octanoic acid

A

629-59-4

tetradecane

B

929-77-1

behenic acid methyl ester

C

24397-43-1

triacontanedioic acid dimethyl ester

Conditions
ConditionsYield
With sodium methylate In methanol at 27℃; Kolbe coupling; Electrochemical reaction; Pt anode; graphite cathode;A n/a
B 72%
C n/a
818-88-2

sebacic acid mono methyl ester

544-63-8

n-tetradecanoic acid

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With sodium methylate In methanol at 35℃; electrolysis on Pt electrode, 0.05 amps, 50-60 volts;45.2%
112-85-6

n-docosanoic acid

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With diethyl ether
In Petroleum ether Acidic conditions;
67-56-1

methanol

112-85-6

n-docosanoic acid

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With sulfuric acid
With sulfuric acid for 7h; Heating;
With sulfuric acid Heating;
56630-69-4

13-docosenoic acid methyl ester

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With hydrogen; nickel at 190 - 200℃; Hydrogenation;
627-91-8

adipic acid monomethyl ester

57-11-4

stearic acid

929-77-1

behenic acid methyl ester

Conditions
ConditionsYield
With methanol; sodium Electrolysis;
67-56-1

methanol

oceanapin E

A

929-77-1

behenic acid methyl ester

B

(4E)-2-amino-16-methyloctadec-4-ene-1,3-diol

Conditions
ConditionsYield
With sulfuric acid for 6h; Heating;
112-85-6

n-docosanoic acid

929-77-1

behenic acid methyl ester

Docosanoic acid, methylester Specification

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

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