Neohexene

C₆H₁₂CAS 558-37-284.16 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₆H₁₂
Molar mass: 84.16 g/mol
Exact mass: 84.0939 Da
Density: 0.6549 g/mL (at 18 °C)
Melting point: −115.2 °C
Boiling point: 41.2 °C
logP: 2.22Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways100% of notifiers
H315 Causes skin irritation79.7% of notifiers
H319 Causes serious eye irritation79.7% of notifiers
H335 May cause respiratory irritation56.5% of notifiers
H336 May cause drowsiness or dizziness34.8% of notifiers

Aggregated from 69 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, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

558-37-2

SMILES

C=CC(C)(C)C

InChIKey

PKXHXOTZMFCXSH-UHFFFAOYSA-N

InChI

InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3

Weigh it out

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

Names and synonyms

9 names

1-Butene, 3,3-dimethyl-
3,3-Dimethyl-1-butene
3,3-Dimethylbutene
tert-Butylethylene
tert-Hexene
Trimethylvinylmethane
2,2-Dimethyl-3-butene
tert-Butylethene
NSC 74119

Work with Neohexene

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

2-Methyl-3-buten-2-ol115-18-442 % similar Pivaldehyde630-19-333 % similar 3,3,3-Trifluoropropene677-21-433 % similar 3-Methyl-1-penten-3-ol918-85-433 % similar 2,2-Dimethylbut-3-enoic acid10276-09-232 % similar 3-Methyl-1-penten-4-yn-3-ol3230-69-132 % similar Propylene115-07-131 % similar Propylene tetramer6842-15-531 % similar

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

Same formula

Cyclohexane110-82-7 Cyclohexane-D121735-17-7 trans-2-Hexene4050-45-7 2,3-Dimethyl-1-butene563-78-0 Tetramethylethylene563-79-1 1-Hexene592-41-6 Hex-2-ene592-43-8 3-Hexene592-47-2

Elsewhere

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