tetradecane-1-thiol

• ChemBase ID: 152693
• Molecular Formular: C14H30S
• Molecular Mass: 230.453
• Monoisotopic Mass: 230.20682196
• SMILES: CCCCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCCCS
• InChI: InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
• InChIKey: GEKDEMKPCKTKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecane-1-thiol
• IUPAC Traditional name: tetradecane-1-thiol
• Synonyms: 1-Tetradecanethiol; Myristyl mercaptan; n-Tetradecyl mercaptan; 1-十四硫醇; 正十四烷基硫醇

Database IDs

• CAS Number: 2079-95-0
• EC Number: 218-209-2
• MDL Number: MFCD00022099
• Beilstein Number: 1742653
• PubChem SID: 162246836; 24888726
• PubChem CID: 64677

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.50237
• LogD (pH = 7.4): 6.501741
• Log P: 6.502378
• Molar Refractivity: 74.1735 cm^3
• Polarizability: 29.63617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 6-7°C
• Boiling Point: 176-180°C/22mm
• Flash Point: >110°C(230°F)
• Density: 0.846 g/mL at 20 °C(lit.); 0.850
• Refractive Index: 1.4610; n20/D 1.461

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 94%
• Linear Formula: CH3(CH2)13SH

DETAILS

Sigma Aldrich - 87193

Packaging
5, 25 mL in glass bottle