epishyobunone
(2R,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
 
Notes:
Constit. of the rhizome of Acorus calamus (sweet flag)
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CAS Number: 39020-72-9Picture of molecule3D/inchi
Nikkaji Web: J221.432F
XlogP3-AA: 4.90 (est)
Molecular Weight: 220.35548000
Formula: C15 H24 O
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: 289.00 to  291.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.002000 mmHg @ 25.00 °C. (est)
Flash Point: 241.00 °F. TCC ( 116.11 °C. )
logP (o/w): 4.869 (est)
Soluble in:
 alcohol
 water, 1.849 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 epishyobunone usage levels up to:
 not for fragrance use.
 
Recommendation for epishyobunone 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 ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 5317120
National Institute of Allergy and Infectious Diseases: Data
 (2R,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
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References:
 (2R,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 5317120
Pubchem (sid): 39291510
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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
FooDB: FDB013974
Typical G.C.
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
 calamus rhizome oil @ 0.82%
Data  GC  Search Trop  Picture
 calamus root oil @ 18.70%
Data  GC  Search Trop  Picture
 carrot leaf oil (daucus carota ssp.maximus) @ 3.77%
Data  GC  Search Trop  Picture
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Synonyms:
(2R,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
epi-shyobunone
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