2-Hexylthiophene

C₁₀H₁₆SCAS 18794-77-9168.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆S
Molar mass: 168.30 g/mol
Exact mass: 168.0973 Da
Density: 0.946 g/mL (at 20 °C)
Boiling point: 79–82 °C (at 1 Torr)
logP: 3.87Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed93.7% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation97.1% of notifiers
H319 Causes serious eye irritation> 99.9% of notifiers
H332 Harmful if inhaled90.9% of notifiers
H335 May cause respiratory irritation91% of notifiers

Aggregated from 1,416 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18794-77-9

SMILES

CCCCCCc1cccs1

InChIKey

QZVHYFUVMQIGGM-UHFFFAOYSA-N

InChI

InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

Weigh it out

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

Names and synonyms

3 names

Thiophene, 2-hexyl-
α-Hexylthiophene
2-n-Hexylthiophene

Work with 2-Hexylthiophene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Octylthiophene880-36-4100 % similar 2-Pentylthiophene4861-58-996 % similar 2-Butylthiophene1455-20-585 % similar 2-Propylthiophene1551-27-570 % similar 2-(2-Ethylhexyl)thiophene4891-44-556 % similar Decylbenzene104-72-352 % similar Hexylbenzene1077-16-352 % similar Heptylbenzene1078-71-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Poly(3-hexylthiophene)104934-50-1 3-Hexylthiophene1693-86-3 1-Adamantylthiol34301-54-7 2-Butyl-5-ethylthiophene54411-06-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook