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5,8-megastigmadien-4-one
3-(3-butenyl)-2,4,4-trimethyl cyclohex-2-en-1-one

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Name:3-(but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one
CAS Number: 67401-27-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:266-685-5
FDA UNII: QXV7P275TL
Nikkaji Web:J127.463E
XlogP3-AA:3.10 (est)
Molecular Weight:192.30160000
Formula:C13 H20 O
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 267.00 to 269.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.008000 mmHg @ 25.00 °C. (est)
Flash Point: 244.00 °F. TCC ( 117.78 °C. )
logP (o/w): 2.789 (est)
Soluble in:
 alcohol
 water, 6.843 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
5,8-Megastigmadienone-4
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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:
flavoring agents
Recommendation for 5,8-megastigmadien-4-one usage levels up to:
 not for fragrance use.
 
 
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 :105426
National Institute of Allergy and Infectious Diseases:Data
3-(but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one
Chemidplus:0067401278
 
References:
 3-(but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):105426
Pubchem (sid):135062816
 
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
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
3-(but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one
3-(3-butenyl)-2,4,4-trimethyl cyclohex-2-en-1-one
 megastigma-5,8-dien-4-one
 megastigma-5,8-diene-4-one
 
 
Notes:
None found
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