allyl isononylate 68132-80-9

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

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 :

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 :

IFRA purity specification :

< 0.1% free allyl alcohol

recommendation for allyl isononylate usage levels up to :

5.0000 % in the fragrance concentrate.

recommendation for allyl isononylate 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 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
(odor and/or flavor) blends with :
	ambrette seed absolute
	benzyl isobutyrate
	butyl angelate
	cassis buteneone
	citronellal diisotridecyl acetal
	citronellyl acetate
laevo-	citronellyl acetate
	citronellyl anthranilate
	citronellyl hexanoate
(E)-	citronellyl tiglate
beta-	damascenone
delta-	damascone
	dimethyl benzyl carbinyl acetate
	dimethyl octanyl acetate
	ethyl linalyl acetate
	ethyl nonanoate
	ethyl ortho-anisate
(E)-	ethyl tiglate
	geraniol
	geranium cyclohexane
	geranyl butyrate
	geranyl isobutyrate
	geranyl octanoate
	geranyl propionate
	geranyl valerate
	hexyl phenyl acetate
	linalyl formate
	musk acetate
	musk indane
	musk nonane
	musk tetralin
	octyl formate
	phenethyl isobutyrate
	phenethyl isovalerate
	phenethyl propionate
	phenethyl valerate
	rhodinyl butyrate
	santalyl butyrate
(odor and/or flavor) used in :
	floral
	fruit
	rose
	tropical
natural occurrence in :
	not found in nature

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