ethyl (13Z)-docos-13-enoate

• ChemBase ID: 131463
• Molecular Formular: C24H46O2
• Molecular Mass: 366.62084
• Monoisotopic Mass: 366.34978071
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
• InChIKey: WFZQLUSOXHIVKL-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (13Z)-docos-13-enoate
• IUPAC Traditional name: ethyl (13Z)-docos-13-enoate
• Synonyms: cis-13-Docosenoic acid ethyl ester; Ethyl erucate

Database IDs

• CAS Number: 37910-77-3
• EC Number: 253-712-0
• MDL Number: MFCD00027405
• PubChem SID: 162225741; 24894652
• PubChem CID: 5364508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.064775
• LogD (pH = 7.4): 9.064775
• Log P: 9.064775
• Molar Refractivity: 115.3239 cm^3
• Polarizability: 45.50164 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• 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

Product Information

• Purity: ~99% (capillary GC)

DETAILS

Sigma Aldrich - E7627

Analysis Note
Sealed ampule Isomer content given on label.