Isophorone

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Systematic / IUPAC Name: 3,5,5-Trimethyl-2-cyclohexen-1-one

ID: Reference774

Other Names: 3,5,5-Trimethylcyclohex-2-en-1-one;
2-Cyclohexen-1-one, 3,5,5-trimethyl-;
3,5,5-Trimethylcyclohex-2-enone;
Isoacetophorone;
Isooctopherone ; more

Formula: C9H14O

Class: Endogenous Metabolites Industrial Chemicals

Spectral Data

Isophorone mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 190
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/6/2015 3:06:20 PM
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Identificators

InChI InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChI Key HJOVHMDZYOCNQW-UHFFFAOYSA-N
Canonical SMILES CC1=CC(=O)CC(C1)(C)C
CAS 78591
Splash
Other Names 3,5,5-Trimethylcyclohex-2-en-1-one;
2-Cyclohexen-1-one, 3,5,5-trimethyl-;
3,5,5-Trimethylcyclohex-2-enone;
Isoacetophorone;
Isooctopherone;
α-Isophoron;
Isophoron

In Other Databases

Wikipedia Isophorone
KEGG C14743
HMDb HMDB31195
ChEBI CHEBI:34800
ChemSpider 6296
PubChem 6544
ChEMBL CHEMBL1882894
ChemIDPlus 000078591