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dimethyl cyclohexyl 3-butenyl ketone

Chemical Structure

General Material Information

Preferred name dimethyl cyclohexyl 3-butenyl ketone
Trivial Name 1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one
Short Description 4-penten-1-one, 1-(3,3-dimethylcyclohexyl)-
Formula C13 H22 O
CAS Number 56973-87-6
FDA UNII Search
Nikkaji Number J2.583.383J
xLogP3-AA 3.70 (est)
NMR Predictor External link
Synonyms
  • 1-(3,3-dimethyl cyclohexyl)-4-penten-1-one
  • 1-(3,3-dimethylcyclohexyl)-4-penten-1-one
  • 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
  • 4-penten-1-one, 1-(3,3-dimethylcyclohexyl)-
  • 1-(4-pentenoyl)-3,3-dimethylcyclohexane
  • 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
  • 4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-
  • 1-(3,3-Dimethylcyclohexyl)-4-penten-1-one
  • 1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one

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Literature & References

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:56973-87-6
Pubchem (cid):6453423
Pubchem (sid):135269486
Publications by US Patents
Intermediates used in the process for preparing 1(4-pentenoyl)-3,3-dimethylcyclohexane
Use of substituted cyclohexyl carboalkoxy ketone in augmenting or enhancing the aroma or taste of foodstuffs

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):Search
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 194.31753540039
Boiling Point 265 to 267°C @ 760 mm Hg
Vapor Pressure 0.009 mmHg @ 25 °C
Flash Point TCC Value 104.8 °C TCC
logP (o/w) 3.908 est
Solubility
alcohol Yes
water, 11.13 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
green, galbanum, fruity, pineapple, herbal, balsamic, fir needle
General comment At 100.00 %. green galbanum fruity pineapple herbal balsamic fir needle

Safety Information

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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for dimethyl cyclohexyl 3-butenyl ketone flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):56973-87-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6453423
National Institute of Allergy and Infectious Diseases:Data
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
Chemidplus:0056973876