beta-isophorone, 471-01-2

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CODE150634 CODE150634
Product(s):
471-01-2 3,5,5-trimethylcyclohex-3-en-1-one 95%

Name:	3,5,5-trimethylcyclohex-3-en-1-one
CAS Number:	471-01-2	3D/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, Edge 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
PubMed:	Search
NCBI:	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

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

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 2011 (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

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

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

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Articles:

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