4,4-Dimethyl-2-cyclohexen-1-one

C₈H₁₂OCAS 1073-13-8124.18 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₈H₁₂O
Molar mass: 124.18 g/mol
Exact mass: 124.0888 Da
logP: 1.93Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H227 Combustible liquid16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

1073-13-8

SMILES

CC1(CCC(=O)C=C1)C

InChIKey

HAUNPYVLVAIUOO-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

2-Cyclohexen-1-one, 4,4-dimethyl-

Reactions

4,4-DIMETHYL-2-CYCLOHEXEN-1-ONE (2-Cyclohexen-1-one, 4,4-dimethyl-)product

Work with 4,4-Dimethyl-2-cyclohexen-1-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

Cyclopentenone930-30-336 % similar Wieland–miescher ketone20007-72-134 % similar 2-Octen-4-one4643-27-033 % similar Cyclohexenone930-68-733 % similar 2-Cyclohepten-1-one1121-66-032 % similar 2-Cyclopentene-1,4-dione930-60-931 % similar

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

Same formula

4-Vinylcyclohexene oxide106-86-5 Bicyclo(3.2.1)octan-3-one14252-05-2 6-Methylhepta-3,5-dien-2-one1604-28-0 2-Butylfuran4466-24-4 9-Oxabicyclo[6.1.0]non-4-ene637-90-1 1-Ethynylcyclohexanol78-27-3 1-Acetylcyclohexene932-66-1 Bicyclo[2.2.1]hept-5-ene-2-methanol95-12-5

Elsewhere

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