hexane-1-thiol

• ChemBase ID: 88359
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: SCCCCCC
• Canonical SMILES: CCCCCCS
• InChI: InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
• InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1-thiol
• IUPAC Traditional name: 1-hexanethiol
• Synonyms: MCH; Mercaptan C6; 1-Hexanethiol; 1-Mercaptohexane; Hexyl mercaptan; Hexane-1-thiol 98%; n-Hexyl mercaptan; N-HEXYL MERCAPTAN; 1-己硫醇

Database IDs

• CAS Number: 111-31-9
• EC Number: 203-857-0
• MDL Number: MFCD00004909
• Beilstein Number: 1731295
• PubChem SID: 24854028; 162075320; 24877611; 24901904
• PubChem CID: 8106
• FEMA ID: 3842
• Flavis Number: 12.132

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9458206
• LogD (pH = 7.4): 2.9451916
• Log P: 2.9458287
• Molar Refractivity: 37.3655 cm^3
• Polarizability: 14.860997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -81 to -80°C; -81°C; -81--80 °C(lit.)
• Boiling Point: 150-154 °C(lit.); 150-154°C; 150-154°C
• Flash Point: 30 °C; 30°C; 30°C(86°F); 86 °F
• Density: 0.832 g/mL at 25 °C; 0.838
• Refractive Index: 1.4480; 1.4482; n20/D 1.449; n20/D 1.450
• Organoleptic: meaty; fatty; sulfurous

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Stench
• RTECS: MO4550000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1228; UN3071
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-20/22
• Safety Statements: 23-24/25; 9-23-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H331; H301-H331-H226
• GHS Precautionary statements: P260-P280F-P309-P310-P403; P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1228 3/PG 3

Product Information

• Purity: ≥95%; ≥95.0% (GC); 95%; 97%
• Grade: NI; purum
• Linear Formula: CH3(CH2)5SH

DETAILS

MP Biomedicals - 05215532

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W384208

Biochem/physiol Actions
Odor at 1%
Taste at 1-3 ppm

Sigma Aldrich - 234192

Application
Used to tune the electrical characteristics in networked carbon nanotube field-effect transistors.1 Also used as a monolayer on copper surfaces to retard surface oxidation during exposure to the environment which can then be desorbed effectively with an annealing step in inert N2 to provide a clean Cu surface.2
Packaging
5, 100, 500 mL in glass bottle