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Details

Stereochemistry ACHIRAL
Molecular Formula C9H14O
Molecular Weight 138.2069
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISOPHORONE

SMILES

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

InChI

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

HIDE SMILES / InChI
Molecular Formula C9H14O
Molecular Weight 138.2069
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
139594
PubMed

PubMed

TitleDatePubMed
Old Yellow Enzyme from Candida macedoniensis catalyzes the stereospecific reduction of the C=C bond of ketoisophorone.
2002 Dec
Sonochemical asymmetric hydrogenation of isophorone on proline modified Pd/Al2O3 catalysts.
2004 Apr 21
Mechanism of the formation of a dehydrated ion by an unusual loss of oxygen at the 4'-carbonyl group of abscisic acid methyl ester in electron ionization mass spectrometry.
2005 Aug
Antifungal activity and biotransformation of diisophorone by Botrytis cinerea.
2005 Jul 27
Heterogeneously catalyzed asymmetric C=C hydrogenation: origin of enantioselectivity in the proline-directed Pd/isophorone system.
2006 Jun 7
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.
2006 Nov
Generation of saffron volatiles by thermal carotenoid degradation.
2006 Sep 6
Determination of isophorone in food samples by solid-phase microextraction coupled with gas chromatography-mass spectrometry.
2007 Jun 29
[Determination of nitroaromatics and cyclo ketones in sea water' by gas chromatography coupled with activated carbon fiber solid-phase micro-extraction].
2009 May
Heterogeneously catalyzed asymmetric hydrogenation of C=C bonds directed by surface-tethered chiral modifiers.
2009 Oct 14
Influences of hydraulic loading rate on SVOC removal and microbial community structure in drinking water treatment biofilters.
2010 Jun 15
Patents

Patents

03983885
1
04029108
1
04051076
1
04628117
1
05491264
1
06303185
1
08481791
1
08735464
1
JP1045462A
1
JP2001519466A
2
JP2005500409A
1
JP2005523776A
6
JP2008045036A
1
JP2009527392A
1
JPH0260975A
1
JPH0380936A
1
JPH0616612A
1
JPH0665182A
1
JPH0665183A
1
JPH07252200A
1
JPH08176320A
1
JPH08253586A
1
JPH09157208A
1
JPH09169688A
1
JPH10168023A
1
JPS54115350A
1
JPS57197240A
1
JPS57197274A
1
JPS5757720A
1
JPS5759672A
1
JPS60133054A
1
JPS60239430A
1
JPS6055516A
1
JPS62277338A
2
Substance Class Chemical
Created
by admin
on Sat Dec 16 06:40:51 UTC 2023
Edited
by admin
on Sat Dec 16 06:40:51 UTC 2023
Record UNII
2BR99VR6WA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISOPHORONE
FHFI   HSDB   MI  
Systematic Name English
ISOPHORON
Common Name English
NSC-403657
Code English
ISOPHORONE [HSDB]
Common Name English
1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE
Systematic Name English
2-CYCLOHEXEN-1-ONE, 3,5,5-TRIMETHYL-
Systematic Name English
ISOACETOPHORON
Common Name English
1,3,3-TRIMETHYLCYLOHEXEN-5-ONE
Common Name English
FEMA NO. 3553
Code English
.ALPHA.-ISOPHORON
Common Name English
ISOPHORONE [FHFI]
Common Name English
3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE
Systematic Name English
.ALPHA.-ISOPHORONE
Common Name English
ISOPHORONE [MI]
Common Name English
Classification Tree Code System Code
EPA PESTICIDE CODE 47401
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
JECFA EVALUATION ISOPHORONE
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
Code System Code Type Description
CHEBI
34800
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
CAS
78-59-1
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
WIKIPEDIA
ISOPHORONE
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
MESH
C005940
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
MERCK INDEX
m6512
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY Merck Index
HSDB
619
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
EPA CompTox
DTXSID8020759
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
NSC
403657
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
PUBCHEM
6544
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
ECHA (EC/EINECS)
201-126-0
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
FDA UNII
2BR99VR6WA
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
JECFA MONOGRAPH
1044
Created by admin on Sat Dec 16 06:40:51 UTC 2023 , Edited by admin on Sat Dec 16 06:40:51 UTC 2023
PRIMARY
NIH
NCATS
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