3-Hexylthiophene

C₁₀H₁₆SCAS 1693-86-3168.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆S
Molar mass: 168.30 g/mol
Exact mass: 168.0973 Da
Density: 0.9373 g/mL (at 20 °C)
Melting point: −55.54 °C
Boiling point: 229.64 °C
logP: 3.87Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed90.9% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation95.5% of notifiers
H319 Causes serious eye irritation95.5% of notifiers
H332 Harmful if inhaled95.5% of notifiers
H335 May cause respiratory irritation95.5% of notifiers

Aggregated from 44 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

1693-86-3

SMILES

CCCCCCc1ccsc1

InChIKey

JEDHEMYZURJGRQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3

Weigh it out

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

Names and synonyms

1 names

Thiophene, 3-hexyl-

Work with 3-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Poly(3-hexylthiophene)104934-50-1

Similar compounds

3-Dodecylthiophene104934-52-3100 % similar 3-N-Octadecylthiophene104934-54-5100 % similar 3-Tetradecylthiophene110851-66-6100 % similar 3-Hexadecylthiophene119269-24-8100 % similar 3-Decylthiophene65016-55-9100 % similar 3-Octylthiophene65016-62-8100 % similar 3-Nonylthiophene65016-63-9100 % similar 3-Butylthiophene34722-01-585 % similar

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

Same formula

2-Hexylthiophene18794-77-9 1-Adamantylthiol34301-54-7 2-Butyl-5-ethylthiophene54411-06-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook