methyl octadeca-9,12,15-trienoate

• ChemBase ID: 104251
• 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
• InChIKey: DVWSXZIHSUZZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octadeca-9,12,15-trienoate
• IUPAC Traditional name: methyl octadeca-9,12,15-trienoate
• Synonyms: Linolenic acid methyl ester; Methyl cis,cis,cis-9,12,15-octadecatrienoate; Methyl linolenate; Methyl linolenate; LINOLENIC ACID METHYL ESTER; (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: 162091509; 24882202; 24882203
• PubChem CID: 5367462

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.); 182°C @ 3mm.
• Flash Point: 113 °C; 235.4 °F
• Density: 0.895 g/mL at 25 °C(lit.); 0.895g/ml
• Refractive Index: n20/D 1.470; n20/D 1.470(lit.); n20/D 1.471

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 70-80% (GC); 99%
• Grade: analytical standard; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2CH=CH)3(CH2)7COOCH3

DETAILS

MP Biomedicals - 02155247

(Methyl linolenate) Purity: 99% Sealed ampule. 1 ml = approx. 0.90 g

Sigma Aldrich - 62210

Packaging
10, 50 mL in glass bottle