ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

• ChemBase ID: 131132
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
• InChI: InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-
• InChIKey: MJLYTDAIYLGSRZ-ORZIMQNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• IUPAC Traditional name: ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• Synonyms: γ-Linolenic acid ethyl ester; 6,9,12-Octadecatrienoic acid ethyl ester; Ethyl γ-linolenate

Database IDs

• CAS Number: 31450-14-3
• MDL Number: MFCD00056309
• PubChem SID: 162225410; 24896435
• PubChem CID: 9883013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5626574
• LogD (pH = 7.4): 6.5626574
• Log P: 6.5626574
• Molar Refractivity: 99.1531 cm^3
• Polarizability: 37.64706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - L6378

包装
Sealed ampule.