beta-isophorone
3-cyclohexen-1-one, 3,5,5-trimethyl-
Identification
| Name | beta-isophorone |
| IUPAC | 3,5,5-trimethylcyclohex-3-en-1-one |
| CAS Number | 471-01-2 |
| EINECS | 207-434-1 |
| FDA UNII | R817UQW62V |
| Molecular Formula | C9 H14 O |
| Molecular Weight | 138.20978000 |
| Nikkaji Number | J122.047K |
Regulatory
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) |
No sensory data available
Safety Information
| Oral/Parenteral Toxicity | oral-rat LD50 2950 mg/kg |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| 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. |
BOC Sciences
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Potential Uses
Natural Occurrence
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
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.