EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

allyl isononylate
allyl trimethylhexoate

Sponsors

Name:prop-2-enyl 5,5-dimethylheptanoate
CAS Number: 68132-80-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:268-648-9
XlogP3-AA:3.90 (est)
Molecular Weight:198.30574000
Formula:C12 H22 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.86900 to 0.87600 @ 20.00 °C.
Pounds per Gallon - (est).: 7.239 to 7.298
Refractive Index:1.42900 to 1.43300 @ 20.00 °C.
Boiling Point: 208.00 to 210.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.032000 mm/Hg @ 25.00 °C. (est)
Flash Point: 181.00 °F. TCC ( 82.78 °C. )
logP (o/w): 4.402 (est)
Soluble in:
 alcohol
 water, 5.859 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl nonylate
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium
fruity rose sweet musk
Odor Description:at 100.00 %. fruity rose sweet musk
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Charkit Chemical
ALLYL 3,5,5-TRIMETHYLHEXANOATE 1NCA0400
Penta International
ALLYL TRIMETHYL HEXANOATE, Kosher
 
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: fragrance agents
IFRA Purity Specification: < 0.1% free allyl alcohol
IFRA: View Standard
Recommendation for allyl isononylate usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Recommendation for allyl isononylate flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA Substance Registry Services (TSCA):68132-80-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :109507
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
prop-2-enyl 5,5-dimethylheptanoate
Chemidplus:0068132809
 
References:
 prop-2-enyl 5,5-dimethylheptanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):109507
Pubchem (sid):135065334
 
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
 
Potential Blenders and core components note
For Odor
aromatic
damascone carboxylate
FR
floral
cassis buteneone
FR
citronellal diisotridecyl acetal
FR
3-
cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
FR
ethyl linalyl acetate
FR
eucalyptus macarthurii oil
FR
geranium oil egypt fractions
FR
musk acetate
FR
fruity
(E,Z)-6-
ethyl-5,7-dimethyl-2,5-octadien-4-one
FR
(E,E)-
pomarose
FR
thesaron (Takasago)
FR
herbal
geranium cyclohexane
FR
musk
musk indane
FR
musk nonane
FR
musk tetralin
FR
woody
labdanum ethanone
FR
For Flavor
 
Potential Uses:
FRfloral
FRfruit
FRrose
 tropical
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 allyl isononylate
 allyl trimethyl hexanoate
5,5-allyl trimethyl hexanoate
 allyl trimethylhexoate
 hexanoic acid, methyl-, 2-propen-1-yl ester
 hexanoic acid, trimethyl-, 2-propenyl ester
 prop-2-en-1-yl 5,5-dimethylheptanoate
 prop-2-enyl 5,5-dimethyl heptanoate
 prop-2-enyl 5,5-dimethylheptanoate
2-propenyl 5,5-dimethyl heptanoate
2-propenyl trimethyl hexanoate
 trimethyl hexanoic acid 2-propenyl ester
 

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