(1-13C)octane-1-thiol

• ChemBase ID: 135362
• Molecular Formular: C8H18S
• Molecular Mass: 147.28617484
• Monoisotopic Mass: 147.11627641
• SMILES: CCCCCCC[13CH2]S
• Canonical SMILES: CCCCCCC[13CH2]S
• InChI: InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3/i8+1
• InChIKey: KZCOBXFFBQJQHH-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)octane-1-thiol
• IUPAC Traditional name: (1-^1^3C)octane-1-thiol
• Synonyms: n-Octyl mercaptan-1-13C; 1-Octanethiol-1-13C; 正辛硫醇-1-13C; 1-辛硫醇-1-13C

Database IDs

• MDL Number: MFCD04118201
• PubChem SID: 162229636
• PubChem CID: 71309241

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.834958
• LogD (pH = 7.4): 3.834329
• Log P: 3.834966
• Molar Refractivity: 46.5675 cm^3
• Polarizability: 18.55462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-200 °C
• Density: 0.849 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 147.29 by atom % calculation
• Linear Formula: CH3(CH2)613CH2SH

DETAILS

Sigma Aldrich - 606456

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.