EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

beta-isophorone
3-cyclohexen-1-one, 3,5,5-trimethyl-

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Name:3,5,5-trimethylcyclohex-3-en-1-one
CAS Number: 471-01-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:207-434-1
FDA UNII:R817UQW62V
Nikkaji Web:J122.047K
XlogP3-AA:1.60 (est)
Molecular Weight:138.20978000
Formula:C9 H14 O
NMR Predictor:Predict (works with chrome or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 189.20 °C. @ 760.00 mm Hg (est)
Vapor Pressure:0.600000 mmHg @ 25.00 °C. (est)
Flash Point: 148.00 °F. TCC ( 64.20 °C. ) (est)
logP (o/w): 2.180 (est)
Soluble in:
 water, 873.3 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
3,5,5-trimethylcyclohex-3-en-1-one 95%
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 2950 mg/kg
BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LIVER: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES
National Technical Information Service. Vol. OTS0521606

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: natural substances and extractives
Recommendation for beta-isophorone usage levels up to:
 not for fragrance use.
 
Recommendation for beta-isophorone flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10108
National Institute of Allergy and Infectious Diseases:Data
3,5,5-trimethylcyclohex-3-en-1-one
Chemidplus:0000471012
 
References:
 3,5,5-trimethylcyclohex-3-en-1-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):10108
Pubchem (sid):134975329
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):HMDB40338
FooDB:FDB020063
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 kiwi fruit
Search Trop Picture
 saffron
Search Trop Picture
 
Synonyms:
3-cyclohexen-1-one, 3,5,5-trimethyl-
3,3,5-trimethyl cyclohex-4-en-1-one
3,5,5-trimethyl-3-cyclohexen-1-one
3,3,5-trimethyl-4-cyclohexen-1-one
3,3,5-trimethyl-cyclohex-4-en-1-one
3,5,5-trimethylcyclohex-3-en-1-one
3,3,5-trimethylcyclohex-4-en-1-one
 

Articles:

Google Patents:Distilling isophorone with acid catalyst to recover beta-isophorone, oxidizing in presence of amorphous carbon and base to 4-oxoisophorone, reacting in vapor phase with carboxylic acid using solid acid catalyst, hydrolyzing
US Patents:4,010,205 - Process for the preparation of a diketone derivative
PubMed:Identification of saffron aroma compound β-isophorone (3,5,5-trimethyl-3-cyclohexen-1-one) in some V. vinifera grape varieties.
PubMed:Aerobic oxidation of β-isophorone catalyzed by N-hydroxyphthalimide: the key features and mechanism elucidated.
PubMed:Quantitative variation of pheromone components in the spruce bark beetleIps typographus from different attack phases.
 
Notes:
Present in oil of saffron and kiwi fruit
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