octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate

• ChemBase ID: 153448
• Molecular Formular: C36H58O3
• Molecular Mass: 538.84392
• Monoisotopic Mass: 538.43859572
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-34H2,1-2H3
• InChIKey: FPWRACULEOPBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate
• IUPAC Traditional name: octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate
• Synonyms: (cis,cis,cis)-9,12,15-Octadecatrienoic anhydride; Linolenic anhydride

Database IDs

• CAS Number: 55726-27-7
• PubChem SID: 162247587
• PubChem CID: 15920421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.254083
• LogD (pH = 7.4): 12.254083
• Log P: 12.254083
• Molar Refractivity: 176.0654 cm^3
• Polarizability: 66.5143 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C36H58O3

DETAILS

Sigma Aldrich - L4753

Packaging
Sealed ampule.