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

• ChemBase ID: 132574
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
• InChIKey: JYYFMIOPGOFNPK-AGRJPVHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: ethyl linolenate
• Synonyms: 9,12,15-Octadecatrienoic acid ethyl ester; Linolenic acid ethyl ester; Ethyl linolenate

Database IDs

• CAS Number: 1191-41-9
• EC Number: 214-734-6
• MDL Number: MFCD07371452
• Beilstein Number: 1728340
• PubChem SID: 24896316; 162226851
• PubChem CID: 5367460

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

• Boiling Point: 166-168 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.892 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.468(lit.)

Safety Information

• RTECS: RG2185000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - L2501

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