ContaminantDB: Isophorone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:08 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004039

Identification

Common Name

Isophorone

Class

Small Molecule

Description

A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
EPA Endocrine Screening
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1,3-Trimethyl-3-cyclohexene-5-one	ChEBI
3,5,5-Trimethyl-2-cyclohexen-1-ON	ChEBI
Isoacetophorone	ChEBI
Isoforone	ChEBI
Isooctopherone	ChEBI
Izoforon	ChEBI
Diisophorone	MeSH
1,1, 3-Trimethyl-3-cyclohexene-5-one	HMDB
1,5,5-Trimethyl-1-cyclohexen-3-one	HMDB
3,3,5-Trimethyl-2-cyclohexen-1-one	HMDB
3,5, 5-Trimethyl-2-cyclohexene-1-one	HMDB
3,5,5-Trimethyl-2-cyclohexene-1-one	HMDB
3,5,5-Trimethyl-2-cyclohexenone	HMDB
3,5,5-Trimethylcyclohex-2-enone	HMDB
3,5,5-Trimethylcyclohexen one	HMDB
3,5,5-Trimethylcyclohexen-2-one-1	HMDB
3,5,5-Trimethylcyclohexenone	HMDB
3,5,5-Trimetil-2-cicloesen-1-one	HMDB
a-Isophorone	HMDB
alpha -Isophoron	HMDB
alpha -Isophorone	HMDB
alpha-Isophorone	HMDB
FEMA 3553	HMDB
Isoforon	HMDB
Isophoron	HMDB
Isophorone	HMDB
Isophorone, reag	HMDB
Nchem.180-comp3	HMDB

Chemical Formula

C₉H₁₄O

Average Molecular Mass

138.207 g/mol

Monoisotopic Mass

138.104 g/mol

CAS Registry Number

78-59-1

IUPAC Name

3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

isophorone

SMILES

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

InChI Identifier

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChI Key

HJOVHMDZYOCNQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic ketone (CHEBI:34800 )
enone (CHEBI:34800 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.89 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.32	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.65 m³·mol⁻¹	ChemAxon
Polarizability	16.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-8ed7b012531653c3a41e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-e8bfe4751592e28e4c9e	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-2900000000-44ee32aafc71c88ceb86	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-35f5f51e1d1c8b9f41eb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-8ed7b012531653c3a41e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-e8bfe4751592e28e4c9e	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-2900000000-44ee32aafc71c88ceb86	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-35f5f51e1d1c8b9f41eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-008i-9300000000-2b6a3c30cc2cb9b7c81d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c0e6d09278faa8f9f642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-dccd82444801bb71001a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4900000000-5268782d409da6b9a25a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-9100000000-6b6035d03526824e4f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-10c654c5b0e1c7d81428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-f5ce7cb3d1f20b415ad9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-9600000000-8b2034251abbccebb739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9700000000-eaf3d45b160fad967728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0560-9100000000-d0446ecf5f19dbc3eeae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7i-9000000000-49bfbbf2837b17d78898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-928b413704490084a303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-928b413704490084a303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-4900000000-88d428c6a2e6fff994aa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum