1-(methylsulfanyl)dodecane

• ChemBase ID: 109599
• Molecular Formular: C13H28S
• Molecular Mass: 216.42642
• Monoisotopic Mass: 216.1911719
• SMILES: CCCCCCCCCCCCSC
• Canonical SMILES: CCCCCCCCCCCCSC
• InChI: InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
• InChIKey: KJWHJDGMOQJLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)dodecane
• IUPAC Traditional name: 1-(methylsulfanyl)dodecane
• Synonyms: n-DODECYL METHYL SULFIDE; n-Dodecyl methyl sulfide; Dodecyl methyl sulfide; 正十二烷基甲基硫醚

Database IDs

• CAS Number: 3698-89-3
• EC Number: 223-028-7
• MDL Number: MFCD00015073
• PubChem SID: 162095270; 24883121
• PubChem CID: 77287

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.00025
• LogD (pH = 7.4): 6.00025
• Log P: 6.00025
• Molar Refractivity: 69.6225 cm^3
• Polarizability: 27.793861 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 110 °C/0.2 mmHg(lit.); 163-165°C/19mm
• Flash Point: >110 °C; >230 °F
• Density: 0.816 g/mL at 25 °C(lit.)
• Refractive Index: 1.4608; n20/D 1.4610(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H28S

DETAILS

MP Biomedicals - 05211745

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 641480

Packaging
5, 25 g in glass bottle