allyl 3,5,5-trimethyl hexanoate
2-propenyl 3,5,5-trimethylhexanoate
 
Notes:
None found
  • Frutarom
    • Frutarom Ltd
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      Your preferred partner for flavour and fragrance success.
      At Frutarom, we take pride in our expertise and knowledge of Flavour & Fragrance Ingredients and our thorough understanding of the needs of Flavourists, Perfumers and Food Technologists. Working closely with our customers we have a strong track record of providing unique solutions to fulfil requirements.
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      Email: Info - UK
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      Products List: View
      Product(s):
      1NCA0400 ALLYL 3,5,5-TRIMETHYLHEXANOATE ≥98.00%, Kosher
      Suggested Uses: Fragrances, Pineapple
       
       
  • Taytonn
    • TAYTONN PTE LTD
      Supplying Asia Pacific
      We fully understand the demands of the F&F industry and we endeavour to supply quality products, with ready availability and a personalised service.
      Since 2001 TAYTONN has been distributing key ingredients to the Fragrance and Flavor industry in Asia. We work closely with customers, principals and vendors. Together we forecast demand and match it with supply of aroma chemicals, essential oils and natural isolates & extracts. Sourced from around the world, our F&F ingredient inventory in Singapore is ready to ship to any location in Asia and beyond. Time and again, we help our principals introduce new discoveries to the F&F market - stimulating creativity and bringing value added proposition to our customers.
      Email: Info
      Email: Sales
      Voice: + 65 - 6861 8113
      Fax: + 65 - 6861 8115
      Product(s):
      Allyl 3,5,5-trimethylhexanoate
       
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prop-2-enyl 3,5,5-trimethylhexanoate (Click)
CAS Number: 71500-37-3Picture of molecule
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
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US Patents: Search
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IBM Patents: Obtain
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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
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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
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Frutarom
ALLYL 3,5,5-TRIMETHYLHEXANOATE
≥98.00%, Kosher
Odor: Fruity, Pineapple, Spicy
Use: Suggested Uses: Fragrances, Pineapple
Taytonn
Allyl 3,5,5-trimethylhexanoate
Odor: Fruity, Spicy
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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
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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.
 
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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
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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
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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
animal
 methyl (E)-2-octenoateFL/FR
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
caramellic
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
 maltyl propionateFL/FR
cheesy
2-heptanoneFL/FR
chemical
 propyl propionateFL/FR
fatty
 allyl octanoateFL/FR
 methyl 2-hexenoateFL/FR
floral
 benzyl formateFL/FR
2-hexylidene cyclopentanoneFL/FR
 phenethyl hexanoateFL/FR
2-phenyl propyl isobutyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
fresh
 sorbyl isobutyrateFL/FR
fruity
 allyl 10-undecenoateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl phenoxyacetateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
 amyl butyrateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
isoamyl propionateFL/FR
 amyl propionateFL/FR
para-anisyl methyl ketoneFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
isobutyl 2-butenoateFL/FR
isobutyl butyrateFL/FR
 butyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl propionateFL/FR
 ethyl valerateFL/FR
 geranyl isovalerateFL/FR
4-heptanoneFL/FR
 linalyl hexanoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 4-methyl valerateFL/FR
 methyl butyrateFL/FR
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
isopropyl 2-methyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl butyrateFL/FR
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
isopropyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tropical iononeFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR
green
 cognac heptanoneFL/FR
 ethyl (E)-4-decenoateFL/FR
 galbanum oxyacetateFR
 galbascone (IFF)FR
(E)-2-hexen-1-yl valerateFL/FR
3-hexenyl 2-methyl butyrateFL/FR
 manzanate (Givaudan)FL/FR
 octanal diethyl acetalFL/FR
 pineapple heptadienone 10%FR
 benzyl octanoateFL/FR
 lavender absolute bulgariaFL/FR
 nonisyl acetateFR
nutty
2-methyl-3-ethoxypyrazineFL/FR
spicy
alpha-amyl cinnamyl alcoholFL/FR
 cadinadiene 
 cinnamyl propionateFL/FR
(E)-propyl 2-furan acrylateFL/FR
sulfurous
 ethyl methyl mercaptopropionateFL/FR
tropical
 tropical 3-thiobutyrateFL/FR
2-tropical oxathianeFL/FR
waxy
 allyl nonanoateFL/FR
 
For Flavor
 
No flavor group found for these
 allyl 10-undecenoateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl propionateFL/FR
 benzyl ethyl etherFL/FR
 benzyl methyl tiglateFL
 benzyl octanoateFL/FR
 cadinadiene 
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl cyclohexane propionateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
2-hexylidene cyclopentanoneFL/FR
 linalyl hexanoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
2-methyl-3-ethoxypyrazineFL/FR
2-phenyl propyl isobutyrateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
 rhodinyl isobutyrateFL/FR
 sorbyl propionateFL
2-tropical oxathianeFL/FR
 hexyl 3-mercaptobutanoateFL
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
caramellic
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
 maltyl propionateFL/FR
cheesy
2-heptanoneFL/FR
cinnamon
 sorbyl isobutyrateFL/FR
citrus
 cognac heptanoneFL/FR
cooling
 manzanate (Givaudan)FL/FR
ethereal
 methyl isobutyrateFL/FR
fatty
 allyl octanoateFL/FR
 ethyl (E)-4-decenoateFL/FR
floral
 cinnamyl propionateFL/FR
 tropical iononeFL/FR
fruity
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl phenoxyacetateFL/FR
 amyl butyrateFL/FR
isoamyl hexanoateFL/FR
 amyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
isoamyl propionateFL/FR
 benzyl formateFL/FR
 benzyl isovalerateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
isobutyl hexanoateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl butyrateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl propionateFL/FR
 ethyl valerateFL/FR
 furfuryl valerateFL
4-heptanoneFL/FR
 methyl (E)-2-octenoateFL/FR
 methyl 4-methyl valerateFL/FR
 methyl hexanoateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
(E)-propyl 2-furan acrylateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl hexanoateFL/FR
isopropyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 vanilla carboxylateFL/FR
fusel
 methyl butyrateFL/FR
green
 allyl butyrateFL/FR
isobutyl 2-butenoateFL/FR
 geranyl isovalerateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
3-hexenyl 2-methyl butyrateFL/FR
 octanal diethyl acetalFL/FR
herbal
 lavender absolute bulgariaFL/FR
spicy
alpha-amyl cinnamyl alcoholFL/FR
para-anisyl methyl ketoneFL/FR
sulfurous
 ethyl methyl mercaptopropionateFL/FR
 methyl 4-(methyl thio) butyrateFL
 tropical 3-thiobutyrateFL/FR
tropical
 propyl propionateFL/FR
waxy
 allyl nonanoateFL/FR
 phenethyl hexanoateFL/FR
 propyl heptanoateFL/FR
2-undecanoneFL/FR
 
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Potential Uses:
 fruitFR
 fruit tropical fruit 
 pineappleFR
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Occurrence (nature, food, other): note
 not found in nature
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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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