Ketoisophorone

C9H12O2CAS 1125-21-9152.19 g/mol

Open in Covalent MOL file
OO
AlkeneKetone

Properties

Molecular formula
C9H12O2
Molar mass
152.19 g/mol
Exact mass
152.0837 Da
Melting point
15–16 °C
Boiling point
92–94 °C (at 11 Torr)
logP
1.50Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,568 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
1125-21-9
SMILES
CC1=CC(=O)CC(C)(C)C1=O
InChIKey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

Weigh it out

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Names and synonyms

13 names · show all
  • 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
  • 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
  • 3,5,5-Trimethyl-2-cyclohexene-1,4-dione
  • 4-Oxoisophorone
  • 2,6,6-Trimethylcyclohex-2-ene-1,4-dione
  • Oxophorone
  • 6-Oxoisophorone
  • Oxopholone
  • 2,6,6-Trimethyl-2-cyclohexen-1,4-dione
  • 4-Ketoisophorone
  • 4-Oxo-α-isophorone
  • Keto-Isophorone
  • Oxoisophorone

Work with Ketoisophorone

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

Isophorone78-59-141 % similar 3-Chloro-5,5-dimethyl-2-cyclohexen-1-one17530-69-736 % similar 3-Amino-5,5-dimethyl-2-cyclohexen-1-one873-95-036 % similar 4,4-Dimethyl-2-cyclopenten-1-one22748-16-932 % similar Ketopantolactone13031-04-431 % similar 3-Methyl-2-cyclopenten-1-one2758-18-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Hydroxyphenyl)-1-propanol10210-17-0 Benzaldehyde dimethyl acetal1125-88-8 2-(3-Methylphenoxy)ethanol13605-19-1 2-Phenyl-1,3-propanediol1570-95-2 (S)-1-(4-Methoxyphenyl)ethanol1572-97-0 Bicyclo[3.3.1]nonane-2,6-dione16473-11-3 (R)-(-)-2-Methoxy-2-phenylethanol17628-72-7 4-Propoxyphenol18979-50-5

Elsewhere

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