Basic information
- Name:
9,12,15-Octadecatrienoicacid, methyl ester
- CAS No.:
7361-80-0
- Molecular Structure:
- Formula:
- C19H32O2
- Molecular Weight:
- 292.46
- Synonyms:
- Methyl9,12,15-octadecatrienoate;NSC 607759;methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate;9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)-;9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-;Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate;Methyl all-cis-9,12,15-octadecatrienoate;Methyl cis,cis,cis-octadec-9,12,15-trienoate;Methyl α-linolenate;
- EINECS:
- 206-102-3
- Density:
- 0.895 g/cm3
- Boiling Point:
- 364.4 °C at 760 mmHg
- Flash Point:
- 101.4 °C
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Specification
The 9,12,15-Octadecatrienoicacid, methyl ester, with the CAS registry number 7361-80-0 and EINECS registry number 206-102-3, has the systematic name of methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. And the molecular formula of the chemical is C19H32O2. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 9,12,15-Octadecatrienoicacid, methyl ester are as followings: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.96; (4)ACD/LogD (pH 7.4): 6.96; (5)ACD/BCF (pH 5.5): 115120.7; (6)ACD/BCF (pH 7.4): 115120.7; (7)ACD/KOC (pH 5.5): 145999.69; (8)ACD/KOC (pH 7.4): 145999.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 92.02 cm3; (15)Molar Volume: 326.4 cm3; (16)Polarizability: 36.48×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 0.895 g/cm3; (19)Flash Point: 101.4 °C; (20)Enthalpy of Vaporization: 61.06 kJ/mol; (21)Boiling Point: 364.4 °C at 760 mmHg; (22)Vapour Pressure: 1.69E-05 mmHg at 25°C.
Uses of 9,12,15-Octadecatrienoicacid, methyl ester: It can react with propan-1-ol to produce octadeca-9,12,15-trienoic acid propyl ester. This reaction will need reagent (CH3)3SiCl. The reaction time is 2 hours with heating, and the yield is about 100%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCC\C=C/C\C=C/C\C=C/CC
(2)InChI: InChI=1/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
(3)InChIKey: DVWSXZIHSUZZKJ-YSTUJMKBBH
