henicosyl (9Z)-octadec-9-enoate

• ChemBase ID: 133939
• Molecular Formular: C39H76O2
• Molecular Mass: 577.01954
• Monoisotopic Mass: 576.58453167
• SMILES: CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-41-39(40)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23H,3-17,19-22,24-38H2,1-2H3/b23-18-
• InChIKey: PRXDWEITEYTFKO-NKFKGCMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: henicosyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: henicosyl (9Z)-octadec-9-enoate
• Synonyms: Oleic acid behenyl ester; Behenyl oleate

Database IDs

• CAS Number: 127566-70-5
• MDL Number: MFCD00079195
• PubChem SID: 162228216; 24897976
• PubChem CID: 16219798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 15.811259
• LogD (pH = 7.4): 15.811259
• Log P: 15.811259
• Molar Refractivity: 184.2619 cm^3
• Polarizability: 73.198875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%