5-octen-2-one
oct-5-en-2-one
 
Notes:
Isol. from bergamot orange (Citrus bergamia) and black tea
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CAS Number: 36359-70-3Picture of molecule3D/inchi
CoE Number: 11171
XlogP: 2.20 (est)
Molecular Weight: 126.19878000
Formula: C8 H14 O
NMR Predictor: Predict (works with chrome or firefox)
Also(can) Contains: (E)-5-octen-2-one
 (Z)-5-octen-2-one
Category: natural substances and extractives
 
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.84200 to 0.84800 @  25.00 °C.
Pounds per Gallon - (est).: 7.006 to  7.056
Refractive Index: 1.43100 to 1.43700 @  20.00 °C.
Boiling Point: 115.00 °C. @ 760.00 mm Hg
Vapor Pressure: 1.210000 mmHg @ 25.00 °C. (est)
Flash Point: 1250.00 °F. TCC ( 52.10 °C. ) (est)
logP (o/w): 2.070 (est)
Soluble in:
 alcohol
 water, 1843 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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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 5-octen-2-one usage levels up to:
 not for fragrance use.
 
Recommendation for 5-octen-2-one flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 36359-70-3
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
National Institute of Allergy and Infectious Diseases: Data
 oct-5-en-2-one
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References:
 oct-5-en-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 36359-70-3
Pubchem (cas): 36359-70-3
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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): HMDB35390
FooDB: FDB014065
Typical G.C.
VCF-Online: VCF Volatile Compounds in Food
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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
 bergamot fruit
Search Trop  Picture
 bergamot oil @ trace%
Data  GC  Search Trop  Picture
 tea black tea
Search Trop  Picture
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Synonyms:
 oct-5-en-2-one
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