methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 133857
• Molecular Formular: C19H32O2
• Molecular Mass: 292.45618
• Monoisotopic Mass: 292.24023026
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
• InChIKey: DVWSXZIHSUZZKJ-YSTUJMKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: methyl linolenate
• Synonyms: Methyl linolenate; (Z,Z,Z)-9,12,15-十八烷三烯酸甲酯; 顺-9,12,15-十八碳三烯酸甲酯; 亚麻酸甲酯

Database IDs

• CAS Number: 301-00-8
• EC Number: 206-102-3
• MDL Number: MFCD00135851
• Beilstein Number: 1728194
• PubChem SID: 162228134; 24896319
• PubChem CID: 5319706

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: 182 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.895 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.470(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (GC)

DETAILS

Sigma Aldrich - L2626

包装
1, 5 g in ampule
100, 500 mg in ampule
Sealed ampule