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

ethyl 3,5,5-trimethyl hexanoate
3,5,5-trimethyl hexanoic acid ethyl ester

Sponsors

Name:ethyl 3,5,5-trimethylhexanoate
CAS Number: 67707-75-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:266-959-4
Nikkaji Web:J333.323J
XlogP3-AA:3.50 (est)
Molecular Weight:186.29474000
Formula:C11 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: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.86000 @ 25.00 °C.
Refractive Index:1.41800 to 1.42200 @ 20.00 °C.
Boiling Point: 83.00 to 85.00 °C. @ 16.00 mm Hg
Vapor Pressure:0.470000 mm/Hg @ 25.00 °C. (est)
Flash Point: 167.00 °F. TCC ( 75.00 °C. )
logP (o/w): 3.941 (est)
Soluble in:
 alcohol
 water, 15.62 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 most media
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium
Substantivity:8 hour(s) at 100.00 %
fruity apple green apple winey yeasty floral
Odor Description:at 100.00 %. fruity green apple wine yeast floral
Luebke, William tgsc, (1987)
Odor sample from: Henkel Corporation
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Associate Allied Chemicals
Melusat
About
Ernesto Ventós
MELUSAT KAO
Odor: FRUITY, FLOWERY WITH APPLE NOTE
Kao Corporation
MELUSAT
Odor: Fruity, flowery with apple-and wine yeast-note
Penta International
ETHYL-3,5,5-TRIMETHYLHEXANOATE
 
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:
oral-mouse LD50 5200 mg/kg
Henkel Corporation

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: fragrance agents
Recommendation for ethyl 3,5,5-trimethyl hexanoate usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Recommendation for ethyl 3,5,5-trimethyl hexanoate flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :3017783
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:1
ethyl 3,5,5-trimethylhexanoate
Chemidplus:0067707759
 
References:
 ethyl 3,5,5-trimethylhexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:67707-75-9
Pubchem (cid):3017783
Pubchem (sid):135249658
 
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
balsamic
opoponax resinoid (balsamodendron kafal)
FR
floral
gamma-
damascone
FR
fruity
allyl amyl glycolate
FR
eriocephalus punctulatus flower oil
FR
ethyl 2-cyclohexyl propionate
FR
green acetate
FR
heptanal cyclic ethylene acetal
FR
nerolidyl isobutyrate
FR
rhubarb undecane
FR
(E,E)-5,6,7,7-
tetramethyl-2,5-octadien-4-one
FR
tropical indene
FR
green
violet dienyne
FR
herbal
ethyl chrysanthemate
FR
woody
lariciu
pine needle oil
FR
verdoxan
FR
For Flavor
 
Potential Uses:
FRapple
FRfloral
FRfruit
FRgreen
 yeast
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 ethyl 3,5,5-trimethylhexanoate
 ethyl-3,5,5-trimethylhexanoate
 hexanoic acid, 3,5,5-trimethyl-, ethyl ester
 melusat
3,3,5-trimethyl ethyl caproate
3,3,5-trimethyl ethyl hexanoate
3,5,5-trimethyl hexanoic acid ethyl ester
 

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