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

allyl 3,5,5-trimethyl hexanoate
2-propenyl 3,5,5-trimethylhexanoate

Sponsors

Name:prop-2-enyl 3,5,5-trimethylhexanoate
CAS Number: 71500-37-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:275-536-3
Nikkaji Web:J59.813E
Beilstein Number:2079208
XlogP3-AA:3.80 (est)
Molecular Weight:198.30574000
Formula:C12 H22 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and 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:0.042000 mm/Hg @ 25.00 °C. (est)
Flash Point: 181.00 °F. TCC ( 82.78 °C. )
logP (o/w): 4.246 (est)
Soluble in:
 alcohol
 water, 6.77 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
5,5-allyl trimethyl hexanoate
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
fruity pineapple spicy
Odor Description:at 10.00 % in dipropylene glycol. fruity pineapple spicy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Taytonn
Allyl 3,5,5-trimethylhexanoate
Odor: Fruity, Spicy
 
Safety Information:
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.
 
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-rat LD50 1400 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
IFRA Purity Specification: < 0.1% free allyl alcohol
IFRA: View Standard
Recommendation for allyl 3,5,5-trimethyl hexanoate usage levels up to:
  2.0000 % in the fragrance concentrate.
 
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :51330
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
prop-2-enyl 3,5,5-trimethylhexanoate
Chemidplus:0071500373
 
References:
 prop-2-enyl 3,5,5-trimethylhexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:71500-37-3
Pubchem (cid):51330
Pubchem (sid):135009253
 
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
animal
methyl (E)-2-octenoate
FL/FR
balsamic
ethyl cinnamate
FL/FR
tolu balsam oil
FL/FR
caramellic
5-
ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one
FL/FR
maltyl propionate
FL/FR
cheesy
heptanoic acid
FL/FR
2-
heptanone
FL/FR
chemical
propyl propionate
FL/FR
ethereal
propyl valerate
FL/FR
fatty
allyl decanoate
FL/FR
allyl octanoate
FL/FR
methyl 2-hexenoate
FL/FR
floral
benzyl formate
FL/FR
geranyl valerate
FL/FR
2-
hexylidene cyclopentanone
FL/FR
phenethyl hexanoate
FL/FR
2-
phenyl propyl isobutyrate
FL/FR
rhodinyl isobutyrate
FL/FR
rose carboxylate
FR
fruity
allyl 10-undecenoate
FL/FR
allyl amyl glycolate
FR
allyl butyrate
FL/FR
allyl cinnamate
FL/FR
allyl cyclohexyl acetate
FL/FR
allyl cyclohexyl butyrate
FL/FR
allyl cyclohexyl propionate
FL/FR
allyl heptanoate
FL/FR
allyl hexanoate
FL/FR
allyl isovalerate
FL/FR
allyl phenoxyacetate
FL/FR
allyl salicylate
FR
allyl sorbate
FL/FR
amyl butyrate
FL/FR
iso
amyl hexanoate
FL/FR
amyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
iso
amyl octanoate
FL/FR
iso
amyl propionate
FL/FR
amyl propionate
FL/FR
para-
anisyl methyl ketone
FL/FR
benzyl ethyl ether
FL/FR
benzyl isovalerate
FL/FR
iso
butyl 2-butenoate
FL/FR
butyl butyrate
FL/FR
iso
butyl butyrate
FL/FR
iso
butyl furyl propionate
FL/FR
butyl hexanoate
FL/FR
iso
butyl hexanoate
FL/FR
butyl isobutyrate
FL/FR
iso
butyl isobutyrate
FL/FR
butyl isovalerate
FL/FR
butyl valerate
FL/FR
cherry pentenoate
FL/FR
cinnamyl isobutyrate
FL/FR
cyclohexyl butyrate
FL/FR
cyclohexyl hexanoate
FL/FR
ethyl (Z)-4-octenoate
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hexenoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl 3-methyl valerate
FL/FR
ethyl 5-hydroxyoctanoate
FL/FR
ethyl butyrate
FL/FR
ethyl cyclohexane propionate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl levulinate
FL/FR
ethyl propionate
FL/FR
ethyl valerate
FL/FR
ethyl-2-cyclopentenyl acetate
FR
geranyl isovalerate
FL/FR
4-
heptanone
FL/FR
linalyl hexanoate
FL/FR
methyl (Z)-4-octenoate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl butyrate
FL/FR
methyl hexanoate
FL/FR
methyl isobutyrate
FL/FR
methyl isovalerate
FL/FR
methyl valerate
FL/FR
pineapple hydroxyhexanoate
FL/FR
pineapple pentenoate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
iso
propyl butyrate
FL/FR
propyl heptanoate
FL/FR
propyl hexanoate
FL/FR
iso
propyl hexanoate
FL/FR
iso
propyl isobutyrate
FL/FR
iso
propyl isovalerate
FL/FR
iso
propyl propionate
FL/FR
tetrahydrofurfuryl butyrate
FL/FR
tropical ionone
FL/FR
2-
undecanone
FL/FR
vanilla carboxylate
FL/FR
green
cognac heptanone
FL/FR
ethyl (E)-4-decenoate
FL/FR
galbanum oxyacetate
FR
galbascone (IFF)
FR
(E)-2-
hexen-1-yl valerate
FL/FR
3-
hexenyl 2-methyl butyrate
FL/FR
manzanate (Givaudan)
FL/FR
octanal diethyl acetal
FL/FR
pineapple heptadienone 10%
FR
sorbyl isobutyrate
FL/FR
spirogalbanone (Givaudan)
FR
herbal
benzyl octanoate
FL/FR
herbal undecanone
FR
lavender absolute bulgaria
FL/FR
nonisyl acetate
FR
nutty
2-
methyl-3-ethoxypyrazine
FL/FR
spicy
alpha-
amyl cinnamyl alcohol
FL/FR
cinnamyl propionate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
sulfurous
ethyl methyl mercaptopropionate
FL/FR
tropical
pina colada fragrance
FR
tropical 3-thiobutyrate
FL/FR
2-
tropical oxathiane
FL/FR
waxy
allyl nonanoate
FL/FR
ethyl octanoate
FL/FR
woody
juniper needle oil
FR
For Flavor
No flavor group found for these
allyl 10-undecenoate
FL/FR
allyl cinnamate
FL/FR
allyl cyclohexyl butyrate
FL/FR
allyl cyclohexyl valerate
FL
allyl sorbate
FL/FR
iso
amyl 3-methyl thiopropionate
FL
amyl propionate
FL/FR
benzyl ethyl ether
FL/FR
benzyl methyl tiglate
FL
benzyl octanoate
FL/FR
cyclohexyl butyrate
FL/FR
cyclohexyl hexanoate
FL/FR
9-
decen-2-one
FL
ethyl 3-methyl valerate
FL/FR
ethyl 5-hydroxyoctanoate
FL/FR
ethyl cyclohexane propionate
FL/FR
ethyl cyclohexyl carboxylate
FL
5-
ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one
FL/FR
geranyl valerate
FL/FR
2-
hexylidene cyclopentanone
FL/FR
linalyl hexanoate
FL/FR
methyl (Z)-4-octenoate
FL/FR
methyl 2-hexenoate
FL/FR
2-
methyl-3-ethoxypyrazine
FL/FR
2-
phenyl propyl isobutyrate
FL/FR
iso
propyl hexanoate
FL/FR
iso
propyl isobutyrate
FL/FR
iso
propyl isovalerate
FL/FR
propyl valerate
FL/FR
sorbyl propionate
FL
2-
tropical oxathiane
FL/FR
iso
butyl furyl propionate
FL/FR
hexyl 3-mercaptobutanoate
FL
sorbyl isobutyrate
FL/FR
balsamic
balsamic
ethyl cinnamate
FL/FR
tolu balsam oil
FL/FR
caramellic
5-
ethyl-3,4,5,6-tetramethyl cyclohexen-2-one
FL
maltyl propionate
FL/FR
cheesy
2-
heptanone
FL/FR
citrus
cognac heptanone
FL/FR
cooling
manzanate (Givaudan)
FL/FR
ethereal
methyl isobutyrate
FL/FR
fatty
allyl octanoate
FL/FR
ethyl (E)-4-decenoate
FL/FR
floral
cinnamyl propionate
FL/FR
rhodinyl isobutyrate
FL/FR
tropical ionone
FL/FR
fruity
allyl cyclohexyl acetate
FL/FR
allyl cyclohexyl propionate
FL/FR
allyl decanoate
FL/FR
allyl heptanoate
FL/FR
allyl hexanoate
FL/FR
allyl isovalerate
FL/FR
allyl phenoxyacetate
FL/FR
amyl butyrate
FL/FR
iso
amyl hexanoate
FL/FR
amyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
iso
amyl octanoate
FL/FR
iso
amyl propionate
FL/FR
benzyl formate
FL/FR
benzyl isovalerate
FL/FR
iso
butyl butyrate
FL/FR
butyl butyrate
FL/FR
butyl hexanoate
FL/FR
iso
butyl hexanoate
FL/FR
iso
butyl isobutyrate
FL/FR
butyl isobutyrate
FL/FR
butyl isovalerate
FL/FR
butyl valerate
FL/FR
cherry pentenoate
FL/FR
cinnamyl isobutyrate
FL/FR
ethyl (E)-2-octenoate
FL
ethyl (Z)-4-octenoate
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hexenoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl levulinate
FL/FR
ethyl propionate
FL/FR
ethyl valerate
FL/FR
furfuryl valerate
FL
4-
heptanone
FL/FR
methionyl butyrate
FL
methyl (E)-2-octenoate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl hexanoate
FL/FR
methyl isovalerate
FL/FR
(
methyl thio) methyl hexanoate
FL
methyl valerate
FL/FR
pineapple hydroxyhexanoate
FL/FR
pineapple pentenoate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
iso
propyl butyrate
FL/FR
propyl hexanoate
FL/FR
iso
propyl propionate
FL/FR
tetrahydrofurfuryl butyrate
FL/FR
vanilla carboxylate
FL/FR
fusel
methyl butyrate
FL/FR
green
allyl butyrate
FL/FR
iso
butyl 2-butenoate
FL/FR
geranyl isovalerate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
3-
hexenyl 2-methyl butyrate
FL/FR
octanal diethyl acetal
FL/FR
herbal
lavender absolute bulgaria
FL/FR
spicy
alpha-
amyl cinnamyl alcohol
FL/FR
para-
anisyl methyl ketone
FL/FR
sulfurous
ethyl methyl mercaptopropionate
FL/FR
methyl 4-(methyl thio) butyrate
FL
tropical 3-thiobutyrate
FL/FR
tropical
propyl propionate
FL/FR
waxy
allyl nonanoate
FL/FR
ethyl octanoate
FL/FR
heptanoic acid
FL/FR
phenethyl hexanoate
FL/FR
propyl heptanoate
FL/FR
2-
undecanone
FL/FR
 
Potential Uses:
FRfruit
 fruit tropical fruit
FRpineapple
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 allyl 3,5,5-trimethylhexanoate
 hexanoic acid, 3,5,5-trimethyl-, 2-propen-1-yl ester
 hexanoic acid, 3,5,5-trimethyl-, 2-propenyl ester
 prop-2-enyl 3,5,5-trimethylhexanoate
2-propen-1-yl 3,5,5-trimethyl hexanoate
2-propen-1-yl 3,5,5-trimethylhexanoate
2-propenyl 3,5,5-trimethyl hexanoate
2-propenyl 3,5,5-trimethylhexanoate
3,5,5-trimethyl hexanoic acid 2-propenyl ester
3,5,5-trimethylhexanoic acid 2-propenyl ester
3,5,5-trimethylhexanoic acid allyl ester
 

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