propyl octadec-9-enoate

• ChemBase ID: 104455
• Molecular Formular: C21H40O2
• Molecular Mass: 324.5411
• Monoisotopic Mass: 324.30283052
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCC
• InChI: InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3
• InChIKey: BVWMJLIIGRDFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl octadec-9-enoate
• IUPAC Traditional name: propyl octadec-9-enoate
• Synonyms: Propyl oleate; OLEIC ACID PROPYL ESTER

Database IDs

• CAS Number: 111-59-1
• EC Number: 203-885-3
• PubChem SID: 162091588
• PubChem CID: 5463340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.809023
• LogD (pH = 7.4): 7.809023
• Log P: 7.809023
• Molar Refractivity: 101.4439 cm^3
• Polarizability: 39.96352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155992

(Propyl oleate)