ethyl 3,5,5-trimethyl hexanoate
3,5,5-trimethyl hexanoic acid ethyl ester
 
Notes:
None found
  • Associate Allied Chemicals
    • Associate Allied Chemicals
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      Melusat
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
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      Product(s):
      05-71200 ETHYL-3,5,5-TRIMETHYLHEXANOATE
       
  • Ernesto Ventós
Synonyms   Articles   Notes   Search
ethyl 3,5,5-trimethylhexanoate (Click)
CAS Number: 67707-75-9Picture of molecule
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:
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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
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Organoleptic Properties:
 
Odor Type: fruity
 
Odor Strength: medium
 
Substantivity: 8 Hour(s)
 
 fruity  apple green apple  winey  yeasty  floral  
Odor Description:
at 100.00 %. 
fruity green apple wine yeast floral
Luebke, William tgsc, (1987)
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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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
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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:
oral-mouse LD50  5200 mg/kg
Luebke, William tgsc, (1987)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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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.
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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
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References:
 ethyl 3,5,5-trimethylhexanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 67707-75-9
Pubchem (cid): 3017783
Pubchem (sid): 135249658
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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
No odor group found for these
 propyl 2-methyl butyrateFL/FR
balsamic
isoamyl benzoateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
 opoponax resinoid (balsamodendron kafal)FR
 terpinyl cinnamateFL/FR
caramellic
 diethyl malateFL/FR
citrus
2-heptanolFL/FR
earthy
 amyl octanoateFL/FR
ethereal
isoamyl acetoacetateFL/FR
isobutyl alcoholFL/FR
2-methyl valeraldehydeFL/FR
fatty
 butyl undecylenateFL/FR
3-decen-2-oneFL/FR
 methyl (E)-2-hexenoateFL/FR
fermented
 amyl alcoholFL/FR
 hexanal diethyl acetalFL/FR
 methyl decanoateFL/FR
3-methyl-1-pentanolFL/FR
 propyl nonanoateFL/FR
floral
 boronia absoluteFL/FR
gamma-damasconeFR
(Z)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
 dimethyl anthranilateFL/FR
 methyl citronellateFL/FR
 phenethyl butyrateFL/FR
fruity
 acetaldehyde hexyl isoamyl acetalFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl butyrateFL/FR
 amyl isobutyrateFL/FR
isoamyl isovalerateFL/FR
 amyl isovalerateFL/FR
isoamyl octanoateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 cyclohexyl butyrateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
(E)-alpha-damasconeFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl malonateFL/FR
 diethyl sebacateFL/FR
 dimethyl succinateFL/FR
 eriocephalus punctulatus flower oilFR
 ethyl (E)-2-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl acetoacetateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl valerateFL/FR
 farnesyl acetoneFL/FR
 fruity ketalFL/FR
 geranyl 2-methyl butyrateFL/FR
 geranyl acetoacetateFL/FR
 green acetateFR
 heptanal cyclic ethylene acetalFR
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl (E)-tiglateFL/FR
 hexyl acetateFL/FR
 hexyl isovalerateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
2-methyl butyl butyrateFL/FR
 methyl heptanoateFL/FR
 methyl isovalerateFL/FR
 methyl nonanoateFL/FR
 nerolidyl isobutyrateFR
 nonyl isovalerateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 octyl butyrateFL/FR
2-pentanoneFL/FR
2-pentyl furanFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl heptanoateFL/FR
isopropyl isovalerateFL/FR
 propyl isovalerateFL/FR
 rhubarb undecaneFR
 sorbyl butyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-oneFR
 tropical indeneFR
 tropical thiazoleFL/FR
green
isoamyl 3-(2-furan) propionateFL/FR
isoamyl formateFL/FR
 benzaldehyde dimethyl acetalFL/FR
 butyl heptanoateFL/FR
alpha-decalactoneFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 green note propionateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
(Z)-3-hexenalFL/FR
(E)-2-hexenal propylene glycol acetalFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 manzanate (Givaudan)FL/FR
 methyl (E)-3-hexenoateFL/FR
3-octyl formateFL/FR
(E)-2-pentenalFL/FR
 phenoxyethyl isobutyrateFL/FR
 propyl tiglateFL/FR
 violet dienyneFR
herbal
isoamyl tiglateFL/FR
 ethyl chrysanthemateFR
 phenethyl senecioateFL/FR
honey
 methyl hydrocinnamateFL/FR
roasted
2-methyl-1-butanolFL/FR
spicy
 cinnamyl isovalerateFL/FR
tropical
beta-cyclocitralFL/FR
waxy
 allyl nonanoateFL/FR
isoamyl laurateFL/FR
 ethyl decanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 octyl 2-methyl butyrateFL/FR
winey
 butyl angelateFL/FR
2-hexanolFL/FR
woody
lariciu pine needle oilFR
 verdoxanFR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde hexyl isoamyl acetalFL/FR
 amyl 2-methyl butyrateFL/FR
 amyl isobutyrateFL/FR
 amyl isovalerateFL/FR
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
 butyl angelateFL/FR
 cyclohexyl butyrateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
(Z)-alpha-damasconeFL/FR
alpha-decalactoneFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl malateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 farnesyl acetoneFL/FR
 geranyl 2-methyl butyrateFL/FR
 geranyl acetoacetateFL/FR
 hexanal diethyl acetalFL/FR
2-hexanolFL/FR
(E)-2-hexenal propylene glycol acetalFL/FR
 methyl (E)-2-hexenoateFL/FR
 methyl hydrocinnamateFL/FR
2-methyl-1-butanolFL/FR
 nonyl isovalerateFL/FR
 phenethyl senecioateFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
 propyl 2-methyl butyrateFL/FR
isopropyl isovalerateFL/FR
 propyl isovalerateFL/FR
 propyl nonanoateFL/FR
 propyl tiglateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
alliaceous
 tropical thiazoleFL/FR
balsamic
 opoponax oil (balsamodendron kafal)FL/FR
cooling
 manzanate (Givaudan)FL/FR
estery
 ethyl acetoacetateFL/FR
ethereal
isobutyl alcoholFL/FR
fatty
isoamyl laurateFL/FR
 methyl decanoateFL/FR
floral
 methyl citronellateFL/FR
fruity
isoamyl 2-methyl butyrateFL/FR
isoamyl acetoacetateFL/FR
isoamyl benzoateFL/FR
isoamyl octanoateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
 boronia absoluteFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isovalerateFL/FR
(E)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
 diethyl malonateFL/FR
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl succinateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
2-heptanolFL/FR
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl acetateFL/FR
 hexyl phenyl acetateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
2-methyl butyl butyrateFL/FR
 methyl heptanoateFL/FR
 methyl isovalerateFL/FR
 octen-1-yl cyclopentanoneFL/FR
2-pentanoneFL/FR
 phenethyl butyrateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
isopropyl 2-methyl butyrateFL/FR
 sorbyl butyrateFL/FR
 terpinyl cinnamateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
fusel
 amyl alcoholFL/FR
green
 allyl butyrateFL/FR
isoamyl formateFL/FR
isoamyl isovalerateFL/FR
 benzaldehyde dimethyl acetalFL/FR
3-decen-2-oneFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 green note propionateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
(Z)-3-hexenalFL/FR
 hexyl (E)-tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 methyl (E)-3-hexenoateFL/FR
(E)-2-pentenalFL/FR
2-pentyl furanFL/FR
 phenoxyethyl isobutyrateFL/FR
rummy
(E)-2-hexen-1-yl formateFL/FR
tropical
beta-cyclocitralFL/FR
vegetable
2-methyl valeraldehydeFL/FR
2-octen-4-oneFL/FR
waxy
 allyl nonanoateFL/FR
isoamyl butyrateFL/FR
 butyl undecylenateFL/FR
 ethyl decanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
3-octyl formateFL/FR
 propyl heptanoateFL/FR
whiskey
3-methyl-1-pentanolFL/FR
winey
 methyl nonanoateFL/FR
 
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Potential Uses:
 appleFR
 floralFR
 fruitFR
 greenFR
 yeast 
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Occurrence (nature, food, other): note
 not found in nature
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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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