allyl isononylate
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IUPAC name :prop-2-enyl 5,5-dimethylheptanoate
InChI :InChI=1/C12H22O2/c1-5-10-14-11(13)8-7-9-12(3,4)6-2/h5H,1,6-10H2,2-4H3
InChIKey :DMPNGAXZQQAONL-UHFFFAOYAA
SMILES :CCC(C)(C)CCCC(=O)OCC=C
cas number :68132-80-9
(EINECS) number :268-648-9
molar refractivity :59.10 ± 0.3 cm3
parachor :518.3 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :28.0 ± 3.0 dyne/cm
density :0.880 ± 0.06 g/cm3
polarizability :23.43 ± 0.5 10-24cm3
XlogP : 4.50
XlogP3-AA : 3.90
molecular weight : 198.3018800 (IUPAC)
formula :C12 H22 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :trimethyl-hexanoic acid 2-allyl ester
orders in chinese only.
Penta :allyl trimethyl hexanoate
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		fruity rose sweet musk
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) : 4.35
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl isononylate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for allyl isononylate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
 
 
 
prop-2-enyl 5,5-dimethylheptanoate
(EINECS) number :268-648-9
chemidplus :068132809
EPA Substance Registry Services :68132-80-9
references :
 
prop-2-enyl 5,5-dimethylheptanoate
pubchem :686851
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
 allyl isononylate
 allyl trimethyl hexanoate
5,5-allyl trimethyl hexanoate
 prop-2-enyl 5,5-dimethyl heptanoate
 prop-2-enyl 5,5-dimethylheptanoate
2-propenyl 5,5-dimethyl heptanoate
2-propenyl trimethyl hexanoate
 trimethyl hexanoic acid 2-propenyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 ambrette seed absoluteFL/FR
 benzyl isobutyrateFL/FR
 butyl angelateFL/FR
 cassis buteneoneFL/FR
 citronellal diisotridecyl acetalFR
 citronellyl acetateFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl hexanoateFL/FR
(E)-citronellyl tiglateFL/FR
beta-damascenoneFL/FR
delta-damasconeFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl octanyl acetateFL/FR
 ethyl linalyl acetateFR
 ethyl nonanoateFL/FR
 ethyl ortho-anisateFL/FR
(E)-ethyl tiglateFL/FR
 geraniolFL/FR
 geranium cyclohexaneFL/FR
 geranyl butyrateFL/FR
 geranyl isobutyrateFL/FR
 geranyl octanoateFL/FR
 geranyl propionateFL/FR
 geranyl valerateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl formateFL/FR
 musk acetateFR
 musk indaneFR
 musk nonaneFR
 musk tetralinFR
 octyl formateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
 phenethyl propionateFL/FR
 phenethyl valerateFL/FR
 rhodinyl butyrateFL/FR
 santalyl butyrateFL/FR
potential uses :
 floral
 fruit
 rose
 tropical
natural occurrence in :    note
 not found in nature  

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