2-Allylcyclohexanone

C₉H₁₄OCAS 94-66-6138.21 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₉H₁₄O
Molar mass: 138.21 g/mol
Exact mass: 138.1045 Da
Density: 0.927 g/mL (at 22 °C)
Boiling point: 94 °C (at 16 Torr)
logP: 2.32Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

94-66-6

SMILES

C=CCC1CCCCC1=O

InChIKey

UPGHEUSRLZSXAE-UHFFFAOYSA-N

InChI

InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2

Weigh it out

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

Names and synonyms

8 names

Cyclohexanone, 2-(2-propen-1-yl)-
Cyclohexanone, 2-allyl-
Cyclohexanone, 2-(2-propenyl)-
2-(2-Propen-1-yl)cyclohexanone
NSC 128921
2-(2-Propenyl)cyclohexanone
2-Allylcyclohexan-1-one
2-(Prop-2-en-1-yl)cyclohexan-1-one

Reactions

Work with 2-Allylcyclohexanone

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-[(Dimethylamino)methyl]cyclohexanone hydrochloride42036-65-747 % similar 2-Oxocyclohexanepropanenitrile4594-78-946 % similar 2-Hexylcyclopentanone13074-65-244 % similar 2-Heptylcyclopentanone137-03-144 % similar 2-Benzylcyclohexanone946-33-843 % similar 2-tert-Butylcyclohexanone1728-46-741 % similar 2-Methylcyclohexanone583-60-841 % similar 2-Bromocyclohexanone822-85-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Hydroxy-6,6-dimethyl-2-heptene-4-yne114311-70-5 2-Pentylfuran3777-69-3 Phorone504-20-1 2,3,4,5-Tetramethyl-2-cyclopentenone54458-61-6 Trans,cis-2,6-Nonadienal557-48-2 2,4-Nonadienal5910-87-2 Nona-2,4-dienal6750-03-4 Triplal68039-49-6

Elsewhere

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