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methyl beta-ionyl acetate

Chemical Structure

General Material Information

Preferred name methyl beta-ionyl acetate
Trivial Name 1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
Short Description 1-penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate
Formula C16 H26 O2
CAS Number 137085-37-1
FDA UNII Search
xLogP3-AA 4.10 (est)
NMR Predictor External link
Synonyms
  • methyl b-ionyl acetate
  • 1-penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate
  • 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-penten-3-ol acetate
  • [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
  • [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
  • 1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
  • 1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate

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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 250.38162231445
Specific gravity @ 25 °C
Pounds per Gallon 7.655 to 7.822
Refractive Index 1.46 to 1.48 @ 20 °C
Boiling Point 322 to 324°C @ 760 mm Hg
Vapor Pressure 0.000254 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 5.4 est
Solubility
alcohol Yes
water, 0.1336 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Berry
raspberry, berry
General comment At 100.00 %. raspberry

Potential Uses

Applications
Odor purposes Raspberry

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 methyl beta-ionyl acetate 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):137085-37-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6450542
National Institute of Allergy and Infectious Diseases:Data
[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
Chemidplus:0137085371