5-Methyl-3-hexen-2-one

C₇H₁₂OCAS 5166-53-0112.17 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₇H₁₂O
Molar mass: 112.17 g/mol
Exact mass: 112.0888 Da
Density: 0.8484 g/mL (at 18.5 °C)
Boiling point: 156 °C (at 757 Torr)
logP: 1.79Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H319 Causes serious eye irritation85.5% of notifiers
H331 Toxic if inhaled85.5% of notifiers
H332 Harmful if inhaled12.9% of notifiers

Aggregated from 303 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5166-53-0

SMILES

CC(=O)C=CC(C)C

InChIKey

IYMKNYVCXUEFJE-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

3 names

3-Hexen-2-one, 5-methyl-
2-Oxo-5-methylhex-3-ene
5-Methyl-3-hexene-2-one

Work with 5-Methyl-3-hexen-2-one

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

4-Methyl-2-pentenoic acid10321-71-850 % similar Methyl propenyl ketone3102-33-848 % similar 3-Penten-2-one625-33-248 % similar 6-Methylhepta-3,5-dien-2-one1604-28-041 % similar 4-Methoxy-3-buten-2-one4652-27-141 % similar Ionone127-41-338 % similar Ionone8013-90-938 % similar Methylglyoxal78-98-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5

Elsewhere

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