ethyl octadec-6-enoate

• ChemBase ID: 155243
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OCC
• InChI: InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h14-15H,3-13,16-19H2,1-2H3
• InChIKey: IKUZCNYUCLNCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl octadec-6-enoate
• IUPAC Traditional name: ethyl octadec-6-enoate
• Synonyms: Petroselaidic acid ethyl ester; Ethyl petroselaidate

Database IDs

• CAS Number: 34302-53-9
• MDL Number: MFCD00056195
• PubChem SID: 24898633; 162249381
• PubChem CID: 6292179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2865005
• LogD (pH = 7.4): 7.2865005
• Log P: 7.2865005
• Molar Refractivity: 96.9199 cm^3
• Polarizability: 38.117664 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C20H38O2