(9Z)-octadec-9-en-1-yl methanesulfonate

• ChemBase ID: 133208
• Molecular Formular: C19H38O3S
• Molecular Mass: 346.56822
• Monoisotopic Mass: 346.25416608
• SMILES: CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)C
• InChI: InChI=1S/C19H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-
• InChIKey: SFCVHVDJESFESU-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-en-1-yl methanesulfonate
• IUPAC Traditional name: (9Z)-octadec-9-en-1-yl methanesulfonate
• Synonyms: Methanesulfonic acid oleyl ester; cis-9-Octadecenyl methanesulfonate

Database IDs

• CAS Number: 35709-09-2
• EC Number: 252-686-8
• MDL Number: MFCD00083434
• PubChem SID: 24897162; 162227485
• PubChem CID: 6016198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6035256
• LogD (pH = 7.4): 6.6035256
• Log P: 6.6035256
• Molar Refractivity: 100.418 cm^3
• Polarizability: 40.348 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

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