methyl beta-ionyl acetate
1-penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate
 
Notes:
None found
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[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate (Click)
CAS Number: 137085-37-1Picture of molecule
XlogP3-AA: 4.10 (est)
Molecular Weight: 250.38162000
Formula: C16 H26 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: colorless claer liquid (est)
Assay: 90.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.92000 to 0.94000 @  25.00 °C.
Pounds per Gallon - (est).: 7.655 to  7.822
Refractive Index: 1.46000 to 1.48000 @  20.00 °C.
Boiling Point: 322.00 to  324.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.000254 mm/Hg @ 25.00 °C. (est)
Flash Point: 230.00 °F. TCC ( 110.00 °C. )
logP (o/w): 5.400 (est)
Soluble in:
 alcohol
 water, 0.1336 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: berry
 
Odor Strength: medium
 
 raspberry  berry  
Odor Description:
at 100.00 %. 
raspberry
 
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: fragrance agents
 
Recommendation for methyl beta-ionyl acetate flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
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
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References:
 [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6450542
Pubchem (sid): 135235183
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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): Search
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
balsamic
 pine needle absoluteFL/FR
berry
 blackberry infusionsFL/FR
 blackberry specialtyFR
 blueberry fragranceFR
 blueberry infusionsFL/FR
black currant fragranceFR
 currant fragranceFR
black currant infusionsFL/FR
 gooseberry fragranceFR
 huckleberry fragranceFR
 raspberry essenceFL/FR
black raspberry fragranceFR
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 rubus fruticosus fruit extractFL/FR
camphoreous
3-benzylidene-2-butanoneFL/FR
beta-homocyclocitralFL/FR
ethereal
 propyl formateFL/FR
fermented
 valeraldehydeFL/FR
floral
 dihydro-alpha-iononeFL/FR
beta-iononeFL/FR
beta-ionyl acetateFL/FR
 rose carboxylateFR
fruity
3-benzyl-4-heptanoneFL/FR
 berry pentadienoateFL/FR
 blueberry essenceFL/FR
 boysenberry essenceFL/FR
 butyl hexanoateFL/FR
red currant essenceFL/FR
black currant essenceFL/FR
 cyclohexyl isovalerateFL/FR
 dihydroactinidolideFL/FR
 etaspireneFR
 ethyl (R)-2-hydroxy-4-methyl pentanoateFR
 ethyl (S)-2-hydroxy-4-methyl pentanoateFR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl para-methyl-beta-phenyl glycidateFR
 filbert hexenoneFL/FR
 fruit specialtyFR
 heliotropyl isobutyrateFL/FR
beta-ionone epoxideFL/FR
 maltyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
3-nonen-2-oneFL/FR
 perillyl acetateFL/FR
black raspberry essenceFL/FR
red raspberry essenceFL/FR
 raspberry fragranceFR
 raspberry fruit oilFR
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
isospireneFR
 strawberry glycidate 2FL/FR
 strawberry infusionsFL/FR
 styralyl butyrateFL/FR
green
 thiogeraniolFL/FR
herbal
 barosma betulina leaf oilFL/FR
mentholic
 menthyl acetate racemicFL/FR
soapy
 ambrettolideFL/FR
spicy
black currant bud absoluteFL/FR
sulfurous
 blackberry thiophenoneFL/FR
waxy
(E)-2-octen-1-yl butyrateFL/FR
 
For Flavor
 
No flavor group found for these
3-benzylidene-2-butanoneFL/FR
 blackberry thiophenoneFL/FR
 dihydroactinidolideFL/FR
beta-ionone epoxideFL/FR
 menthyl acetate racemicFL/FR
(E)-2-octen-1-yl butyrateFL/FR
 pine needle absoluteFL/FR
berry
 blackberry infusionsFL/FR
 blueberry essenceFL/FR
 blueberry infusionsFL/FR
black currant infusionsFL/FR
 dihydro-alpha-iononeFL/FR
 maltyl butyrateFL/FR
 perillyl acetateFL/FR
 raspberry essenceFL/FR
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 rubus fruticosus fruit extractFL/FR
cooling
beta-homocyclocitralFL/FR
fruity
3-benzyl-4-heptanoneFL/FR
 berry pentadienoateFL/FR
 boysenberry essenceFL/FR
 butyl hexanoateFL/FR
red currant essenceFL/FR
black currant essenceFL/FR
 cyclohexyl isovalerateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 filbert hexenoneFL/FR
 heliotropyl isobutyrateFL/FR
 methyl 2-methyl valerateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 propyl formateFL/FR
red raspberry essenceFL/FR
black raspberry essenceFL/FR
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
 strawberry glycidate 2FL/FR
 strawberry infusionsFL/FR
 styralyl butyrateFL/FR
herbal
 barosma betulina leaf oilFL/FR
minty
 thiogeraniolFL/FR
oily
3-nonen-2-oneFL/FR
soapy
 ambrettolideFL/FR
spicy
black currant bud absoluteFL/FR
winey
 valeraldehydeFL/FR
woody
beta-iononeFL/FR
beta-ionyl acetateFL/FR
 
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Potential Uses:
 raspberryFR
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Occurrence (nature, food, other): note
 not found in nature
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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
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