4,4,5A-Trimethylperhydro-1-benzoxiren-2-one

C₉H₁₄O₂CAS 10276-21-8154.21 g/mol

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Epoxide Ether Ketone

Properties

Molecular formula: C₉H₁₄O₂
Molar mass: 154.21 g/mol
Exact mass: 154.0994 Da
logP: 1.53Crippen estimate
Polar surface area: 29.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

10276-21-8

SMILES

CC1(CC(=O)C2C(C1)(O2)C)C

InChIKey

ROTNQFPVXVZSRL-UHFFFAOYSA-N

InChI

InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3

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Names and synonyms

1 names

Isophorone oxide

Reactions

ISOPHORONE OXIDE (Cyclohexanone, 2,3-epoxy-3,5,5-trimethyl-)product

Work with 4,4,5A-Trimethylperhydro-1-benzoxiren-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

3,3,5,5-Tetramethylcyclohexanone14376-79-539 % similar Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione4160-82-133 % similar

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

Same formula

Bicyclo[2.2.1]heptane-2-acetic acid1007-01-8 Methyl 2-octynoate111-12-6 Cyclohexyl acrylate3066-71-5 3,5,5-Trimethyl-1,2-cyclohexanedione57696-89-6 5-Norbornene-2,3-dimethanol85-39-2 7,7-Dimethoxybicyclo[2.2.1]hept-2-ene875-04-7

Elsewhere

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