(9Z)-octadec-9-ene-1-thiol

• ChemBase ID: 136206
• Molecular Formular: C18H36S
• Molecular Mass: 284.54344
• Monoisotopic Mass: 284.25377215
• SMILES: CCCCCCCC/C=C\CCCCCCCCS
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCS
• InChI: InChI=1S/C18H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
• InChIKey: LJLJPBMSWIYGOA-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-ene-1-thiol
• IUPAC Traditional name: (9Z)-octadec-9-ene-1-thiol
• Synonyms: Oleyl mercaptan; cis-9-Octadecene-1-thiol; 油烯基硫醇; 顺-9-十八烯-1-硫醇

Database IDs

• CAS Number: 31494-22-1
• MDL Number: MFCD16621464
• PubChem SID: 162230477
• PubChem CID: 71309667

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 7.918723
• LogD (pH = 7.4): 7.918094
• Log P: 7.918731
• Molar Refractivity: 93.6941 cm^3
• Polarizability: 36.79313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.852 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)6CH2CH=CHCH2(CH2)6CH2SH

DETAILS

Sigma Aldrich - 719692

Packaging
250 mg in glass bottle