methyl octadeca-6,9,12-trienoate

• ChemBase ID: 138411
• Molecular Formular: C19H32O2
• Molecular Mass: 292.45618
• Monoisotopic Mass: 292.24023026
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC
• InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3
• InChIKey: JFRWATCOFCPIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octadeca-6,9,12-trienoate
• IUPAC Traditional name: methyl octadeca-6,9,12-trienoate
• Synonyms: Fame 18:3n-6; γ-Linolenic acid methyl ester; ω-6 Linolenic acid methyl ester; 6,9,12-Octadecatrienoic acid methyl ester; Methyl (Z,Z,Z)-6,9,12-octadecatrienoate; Methyl γ-linolenate; γ-亚麻酸甲基酯; ω-6亚麻酸甲酯; 6,9,12-十八碳三烯酸甲酯; 次亚麻酸甲酯; γ-亚麻酸甲酯

Database IDs

• CAS Number: 16326-32-2
• MDL Number: MFCD00010455
• PubChem SID: 162232667
• PubChem CID: 5362805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.205849
• LogD (pH = 7.4): 6.205849
• Log P: 6.205849
• Molar Refractivity: 94.4045 cm^3
• Polarizability: 35.800842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 162 °C/0.5 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Refractive Index: n20/D 1.476(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3(CH2CH=CH)3(CH2)4CO2CH3