2-Methyl-2-butanethiol

C₅H₁₂SCAS 1679-09-0104.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₂S
Molar mass: 104.21 g/mol
Exact mass: 104.0660 Da
Density: 0.8259 g/mL (at 20 °C)
Boiling point: 99.1 °C
logP: 2.10Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor40% of notifiers
H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H317 May cause an allergic skin reaction19.5% of notifiers
H319 Causes serious eye irritation80.5% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 190 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, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

1679-09-0

SMILES

CCC(C)(C)S

InChIKey

IQIBYAHJXQVQGB-UHFFFAOYSA-N

InChI

InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names

2-Butanethiol, 2-methyl-
tert-Amyl mercaptan
tert-Pentyl mercaptan
tert-Amylthiol
1,1-Dimethyl-1-propanethiol
2-Ethyl-2-propanethiol
NSC 229571
NSC 60251

Work with 2-Methyl-2-butanethiol

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

tert-OCTYL MERCAPTAN31511-35-045 % similar tert-Nonyl mercaptan25360-10-542 % similar 2-Methyl-3-aminopropane-2-thiol hydrochloride32047-53-339 % similar 3,3-Dimethylpentane562-49-239 % similar 2,2-Dimethylbutane75-83-239 % similar 1,1,1-Trifluoropropane421-07-837 % similar 4-Mercapto-4-methyl-2-pentanone19872-52-736 % similar 2-Bromo-2-methylbutane507-36-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Pentanethiol110-66-7 2-Methyl-1-butanethiol1878-18-8 3-Methyl-2-butanethiol2084-18-6 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 3-Methyl-1-butanethiol541-31-1 Butyl methyl sulfide628-29-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook