2-hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one
2-cyclopenten-1-one, 2-hydroxy-3,5,5-trimethyl
 
Notes:
Aroma constit. of roasted Arabica coffee beans
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2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one (Click)
CAS Number: 53263-56-2Picture of molecule
Nikkaji Web: J581.597E
XlogP3-AA: 1.20 (est)
Molecular Weight: 140.18204000
Formula: C8 H12 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 242.39 °C. @ 760.00 mm Hg (est)
Vapor Pressure: 0.006000 mm/Hg @ 25.00 °C. (est)
Flash Point: 211.00 °F. TCC ( 99.30 °C. ) (est)
logP (o/w): 0.486 (est)
Soluble in:
 water, 1198 mg/L @ 25 °C (est)
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Organoleptic Properties:
Odor Type: caramellic
 sweet  caramellic  
Odor Description:
sweet caramel
  
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Cosmetic Information:
None found
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Suppliers:
 None found
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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
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for 2-hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one usage levels up to:
 not for fragrance use.
 
Recommendation for 2-hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 528699
National Institute of Allergy and Infectious Diseases: Data
 2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one
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References:
 2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 528699
Pubchem (cas): 53263-56-2
Pherobase: View
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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): HMDB39680
FooDB: FDB019309
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 coffee roasted coffee
Search  Picture
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Synonyms:
2-cyclopenten-1-one, 2-hydroxy-3,5,5-trimethyl
2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one
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Articles:
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