allyl 3,5,5-trimethyl hexanoate
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IUPAC name :prop-2-enyl 3,5,5-trimethylhexanoate
InChI :InChI=1/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKey :NSXNWIWVNIJLHK-UHFFFAOYAL
SMILES :CC(CC(=O)OCC=C)CC(C)(C)C
cas number :71500-37-3
(EINECS) number :275-536-3
molar refractivity :59.06 ± 0.3 cm3
parachor :515.7 ± 4.0 cm3
index of refraction :1.436 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.878 ± 0.06 g/cm3
polarizability :23.41 ± 0.5 10-24cm3
XlogP : 4.40
XlogP3-AA : 3.80
molecular weight : 198.3018800 (IUPAC) (PT) (112)
formula :C12 H22 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :ALLYL 3,5,5-TRIMETHYLHEXANOATE
≥98.00%, Kosher
Odor:  Fruity, Pineapple, Spicy
Suggested Uses: Fragrances, Pineapple
Nanjing :2-allyl 3,5,5-trimethylhexanoate
orders in chinese.

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  
fruity pineapple spicy

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86900 to 0.87600 @ 20.00 °C.
pounds per gallon - calc. : 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
flash point : 181.00  °F.  TCC  ( 82.78 °C. )
logP (o/w) : 4.16

safety :
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.
Oral Toxicity(LD50) : 
  Oral-Rat    1400.00  mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.

Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl 3,5,5-trimethyl hexanoate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.

safety references :
EPI System :view
IFRA :view standard
Canada Domestic Sub. List :Yes
SCCNFP :opinion
 
 
 
 
prop-2-enyl 3,5,5-trimethylhexanoate
(EINECS) number :275-536-3
chemidplus :071500373
EPA Substance Registry Services :71500-37-3

references :
 
prop-2-enyl 3,5,5-trimethylhexanoate
pubchem :3765018

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
synonyms :
 prop-2-enyl 3,5,5-trimethylhexanoate
2-propen-1-yl 3,5,5-trimethyl hexanoate
2-propenyl 3,5,5-trimethyl hexanoate
3,5,5-trimethyl hexanoic acid 2-propenyl ester

Similar Products:    note
5,5-allyl trimethyl hexanoate

soluble in :
 alcohol

insoluble in :
 water

potential blenders :    note
 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 nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
alpha-amyl cinnamyl alcoholFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
para-anisyl methyl ketoneFL/FR
 benzyl ethyl etherFL/FR
 benzyl formateFL/FR
 benzyl isovalerateFL/FR
 benzyl methyl tiglateFL
 benzyl octanoateFL/FR
isobutyl 2-butenoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cadinadiene 
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl propionateFL/FR
 cognac heptanoneFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cinnamateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl propionateFL/FR
 ethyl valerateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
 furfuryl valerateFL
 galbanum ketoneFR
 galbanum oxyacetateFR
 geranyl isovalerateFL/FR
2-heptanoneFL/FR
4-heptanoneFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl valerateFL
 hexyl 3-mercaptobutanoateFL
2-hexylidene cyclopentanoneFL/FR
 lavender absolute bulgariaFL/FR
 linalyl hexanoateFL/FR
 maltyl propionateFL/FR
 melon valerateFL/FR
 methyl (E)-2-octenoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
 methyl butyrateFL
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
2-methyl-3-ethoxypyrazineFL
 nonisyl acetateFR
 octanal diethyl acetalFL/FR
 phenethyl hexanoateFL/FR
2-phenyl propyl isobutyrateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
 propyl 2-furan acrylateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tolu balsam oilFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR

potential uses :
 fruitFR
 fruit tropical fruit 
 pineappleFR

natural occurrence in :    note
 not found in nature  



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