(13Z)-docos-13-en-1-yl methanesulfonate

• ChemBase ID: 155552
• Molecular Formular: C23H46O3S
• Molecular Mass: 402.67454
• Monoisotopic Mass: 402.31676633
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOS(=O)(=O)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOS(=O)(=O)C
• InChI: InChI=1S/C23H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-27(2,24)25/h10-11H,3-9,12-23H2,1-2H3/b11-10-
• InChIKey: LQEQEAAOCYCCFX-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-docos-13-en-1-yl methanesulfonate
• IUPAC Traditional name: (13Z)-docos-13-en-1-yl methanesulfonate
• Synonyms: Methanesulfonic acid erucyl ester; cis-13-Docosenyl methanesulfonate

Database IDs

• CAS Number: 102542-59-6
• MDL Number: MFCD00674736
• PubChem SID: 24896932; 162249690
• PubChem CID: 14681812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.381801
• LogD (pH = 7.4): 8.381801
• Log P: 8.381801
• Molar Refractivity: 118.822 cm^3
• Polarizability: 47.722794 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 21
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C23H46O3S

DETAILS

Sigma Aldrich - M4645

Packaging
Sealed ampule.