hexadecyl methanesulfonate

• ChemBase ID: 139079
• Molecular Formular: C17H36O3S
• Molecular Mass: 320.53094
• Monoisotopic Mass: 320.23851601
• SMILES: CCCCCCCCCCCCCCCCOS(=O)(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOS(=O)(=O)C
• InChI: InChI=1S/C17H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
• InChIKey: FESYLDKBOOCXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl methanesulfonate
• IUPAC Traditional name: hexadecyl methanesulfonate
• Synonyms: Methanesulfonic acid cetyl ester; Hexadecyl methanesulfonate; Hexadecyl methanesulfonate salt; 甲磺酸十六酯; 十六烷基 甲磺酸酯

Database IDs

• CAS Number: 20779-14-0
• MDL Number: MFCD00007558
• PubChem SID: 162233329
• PubChem CID: 519810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.07631
• LogD (pH = 7.4): 6.07631
• Log P: 6.07631
• Molar Refractivity: 90.0994 cm^3
• Polarizability: 36.903248 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-54 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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

• Purity: 98%
• Linear Formula: CH3SO3(CH2)15CH3
• Empirical Formula (Hill Notation): C17H36O3S