1-Hexanethiol
Properties
- Molecular formula
- C6H14S
- Molar mass
- 118.24 g/mol
- Exact mass
- 118.0816 Da
- Density
- 0.8367 g/mL (at 25 °C)
- Melting point
- −81 °C
- Boiling point
- 151 °C
- Flash point
- 20 °C
- Water solubility
- insoluble
- logP
- 2.50Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 4
Hazards
Danger
- H225 Highly Flammable liquid and vapor52.1% of notifiers
- H226 Flammable liquid and vapor41.3% of notifiers
- H302 Harmful if swallowed52.7% of notifiers
- H312 Harmful in contact with skin47.3% of notifiers
- H315 Causes skin irritation13.2% of notifiers
- H319 Causes serious eye irritation13.2% of notifiers
- H331 Toxic if inhaled51.5% of notifiers
- H332 Harmful if inhaled47.9% of notifiers
- H335 May cause respiratory irritation13.2% of notifiers
Aggregated from 167 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
111-31-9SMILES
CCCCCCSInChIKey
PMBXCGGQNSVESQ-UHFFFAOYSA-NInChI
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Hexanethiol
- Hexyl mercaptan
- Hexan-1-thiol
- n-Hexyl mercaptan
- n-Hexylthiol
- Hexylthiol
- n-Hexanethiol
- 1-Hexyl mercaptan
- 1-Mercaptohexane
- 1-Hexylthiol
- NSC 99106
Work with 1-Hexanethiol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1-Octanethiol111-88-6100 % similar
1-Dodecanethiol112-55-0100 % similar
1-Decanethiol143-10-2100 % similar
1-Nonanethiol1455-21-6100 % similar
1-Heptanethiol1639-09-4100 % similar
1-Tetradecanethiol2079-95-0100 % similar
1-Octadecanethiol2885-00-9100 % similar
Hexadecanethiol2917-26-2100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds