hexyl pivalate 5434-57-1

hexyl pivalate

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IUPAC name :

hexyl 2,2-dimethylpropanoate

InChI :

InChI=1/C11H22O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h5-9H2,1-4H3

InChIKey :

RQSINLZXJXXKOH-UHFFFAOYAU

SMILES :

CCCCCCOC(=O)C(C)(C)C

cas number :	5434-57-1
(EINECS) number :	226-602-5
beilstein number :	2205493
molar refractivity :	54.75 ± 0.3 cm3
parachor :	489.6 ± 4.0 cm3
index of refraction :	1.426 ± 0.02
surface tension :	27.5 ± 3.0 dyne/cm
density :	0.871 ± 0.06 g/cm3
polarizability :	21.70 ± 0.5 10-24cm3
XlogP :	3.50
molecular weight :	186.2911800
formula :	C11 H22 O2

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor type :

fatty

odor strength :

medium

odor description :¹
at 100.00 %.

sweet floral fatty musty green fruity woody

odor sample from :

Alpine Aromatics

substantivity :

4 Hour(s)

properties :

appearence :

colorless clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

boiling point :

202.00 to 203.00 °C. @ 760.00 mm Hg

flash point :

170.00 °F. TCC ( 76.67 °C. )

logP (o/w) :

4.06

safety :

Oral Toxicity(LD50) :

Oral-Rat >5000.00 mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit >5000.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for hexyl pivalate usage levels up to :

4.0000 % in the fragrance concentrate.

safety references :

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

hexyl 2,2-dimethylpropanoate

(EINECS) number :

226-602-5

chemidplus :

005434571

EPA Substance Registry Services :

5434-57-1

dtp/nci :

15684

references :

hexyl 2,2-dimethylpropanoate

NIST Chemistry WebBook :

5434571

pubchem :

204055

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (1985)¹

CosIng :

cosmetic data

synonyms :
2,2-	dimethyl propanoate
2,2-	dimethyl propanoic acid N-hexyl ester
	hexyl 2,2-dimethyl propanoate
	hexyl 2,2-dimethyl propionate
	hexyl 2,2-dimethylpropanoate
	hexyl neopentanoate
	pivalic acid hexyl ester
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetaldehyde benzyl 2-methoxyethyl acetal
	acetaldehyde dihexyl acetal
	acetaldehyde methyl hexyl acetal
	allyl tiglate
alpha-	amyl cinnamaldehyde diethyl acetal
	amyl hexanoate
	apple ketal
	bergoxane
	berry pentadienoate
	bicyclogermacrene
	bornyl salicylate
	butyl 2-methyl butyrate
beta-	cadinene
alpha-	campholenic aldehyde
	citronellyl propionate
	cognac heptanone
para-	cresyl isobutyrate
iso	cyclogeraniol
gamma-	damascone
3-	decen-2-one
9-	decenoic acid
6,8-	dimethyl-2-nonanol
	elemi oil
alpha-	elemol
	ethyl (E)-2-hexenoate
	ethyl (E)-4-decenoate
	ethyl methyl-para-tolyl glycidate
2-	ethyl-4-butanol
iso	eugenyl formate
	fir carboxylate
	fresh nitrile
	furfuryl hexanoate
	galbanum oil
	galbanum oleoresin
	galbanum resinoid
(E)-	geranyl acetone
	geranyl isovalerate
	green dioxolane
(E,E)-2,4-	heptadien-1-ol
	heptanol
	heptyl isobutyrate
	hexanal propylene glycol acetal
(E)-2-	hexen-1-al diethyl acetal
2-	hexen-1-al diethyl acetal
(Z)-3-	hexen-1-yl (E)-2-hexenoate
(Z)-3-	hexen-1-yl 2-methyl-2-pentenoate
(E)-2-	hexen-1-yl acetate
(Z)-3-	hexen-1-yl acetate
2-	hexen-1-yl acetate
(Z)-3-	hexen-1-yl hexanoate
(Z)-3-	hexen-1-yl isovalerate
(E)-2-	hexen-1-yl propionate
(E)-2-	hexen-1-yl salicylate
(E)-2-	hexen-1-yl valerate
(Z)-3-	hexen-1-yl valerate
1-	hexen-3-yl acetate
	hexyl butyrate
	hexyl isobutyrate
	hexyl isovalerate
	hexyl propionate
6-	hydroxydihydrotheaspirane (mixture of isomers)
5-	hydroxymethyl furfural
	lily propanol
	linalyl hexanoate
	methyl 2-hexenoate
	methyl 4-pentenoate
(E)-	methyl geranate
para-	methyl hydratropaldehyde
	methyl valerate
3-	methyl valeric acid
alpha-	methylene citronellal
	neroli ketone
(Z)-6-	nonen-1-al
	oakmoss absolute
	octanal propylene glycol acetal
2-	octanol
	orange leaf absolute
	papaya isobutyrate
	peanut oxazole
(E)-2-	penten-1-al
4-	phenyl-2-butyl acetate
alpha-iso	propyl phenyl acetaldehyde
	sorbyl isobutyrate
	terpinyl propionate
	thiogeraniol
	tiglaldehyde
	tricyclo(5.2.1.02,6)dec-3-enyl acetate
	valerian absolute
	valerian root oil
	valerian root oil CO2 extract china
	woody acetate
(odor and/or flavor) used in :
	balsam
	clean
	floral
	green
	herbal
	jasmin
	musk
	oriental
	weedy
	woody
natural occurrence in :
	not found in nature

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