hexyl pivalate

fragrance agents

2D:
3D:
CAS Number:	5434-57-1
ECHA EC Number:	226-602-5
FDA UNII:	5D5OEG991O
Category:	fragrance agents
IUPAC Name:	hexyl pivalate
InChI :	InChI=1/C11H22O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h5-9H2,1-4H3
Std.InChI:	InChI=1S/C11H22O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h5-9H2,1-4H3
InChIKey :	RQSINLZXJXXKOH-UHFFFAOYAU
Std.InChIKey:	RQSINLZXJXXKOH-UHFFFAOYSA-N
SMILES :	CCCCCCOC(=O)C(C)(C)C
Molar Refractivity :	54.75 ± 0.3 cm3 (est)
Parachor :	489.6 ± 4.0 cm3 (est)
Index of Refraction :	1.426 ± 0.02 (est)
Surface Tension :	27.5 ± 3.0 dyne/cm (est)
Density :	0.871 ± 0.06 g/cm3 (est)
Polarizability :	21.70 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
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NCBI:	Search

Physical Properties:

Appearance:	colorless clear liquid (est)
Assay:	98.00 to 100.00
Food Chemicals Codex Listed:	No
Boiling Point:	202.00 to 203.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.281000 mmHg @ 25.00 °C. (est)
Flash Point:	170.00 °F. TCC ( 76.67 °C. )
logP (o/w):	4.097 (est)
Soluble in:
	alcohol
	water, 13.52 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

sweet floral fatty musty green fruity woody

Cosmetic Information:

CosIng:	cosmetic data
Cosmetic Uses:	perfuming agents

Suppliers:

None found

Safety Information:


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 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 723, 1982.
Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 723, 1982.
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for hexyl pivalate usage levels up to:
	5.0000 % in the fragrance concentrate.

Recommendation for hexyl pivalate flavor usage levels up to:
	not for flavor use.

Safety References:

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):5434-57-1

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :62575

National Institute of Allergy and Infectious Diseases:Data

WGK Germany:2

hexyl 2,2-dimethylpropanoate

Chemidplus:0005434571

References:

	hexyl 2,2-dimethylpropanoate
NIST Chemistry WebBook:	Search Inchi
Canada Domestic Sub. List:	5434-57-1
Pubchem (cid):	62575
Pubchem (sid):	135021007

Other Information:

(IUPAC):	Atomic Weights of the Elements 2011 (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

Potential Blenders and core components :

For Odor

No odor group found for these

octanal propylene glycol acetal
FL/FR

(E)-

tiglaldehyde
FL/FR

aldehydic

aldehydic fragrance
FR

animal

para-

cresyl isobutyrate
FL/FR

methyl (E)-2-octenoate
FL/FR

balsamic

iso

amyl benzoate
FL/FR

iso

bornyl propionate
FL/FR

fir carboxylate
FR

hexyl cinnamate
FR

scotch

pine wood/needles resinoid
FR

valerian rhizome absolute
FL/FR

berry

raspberry ketone methyl ether
FL/FR

citrus

(R)-

citronellyl nitrile
FR

citrus specialty
FR

heptanol
FL/FR

methyl heptenone
FL/FR

alpha-

methylene citronellal
FR

neroli ketone
FR

earthy

methyl undecylenate
FL/FR

(S)-1-

octen-3-ol
FL/FR

ethereal

cyclohexyl formate
FL/FR

fatty

decane nitrile
FR

decen-2-one
FL/FR

methyl (E)-2-hexenoate
FL/FR

methyl 2-hexenoate
FL/FR

methyl octanoic acid
FL/FR

undecanal propylene glycol acetal
FL/FR

fermented

methyl-1-pentanol
FL/FR

floral

amyl benzoate
FL/FR

alpha-

amyl cinnamaldehyde / methyl anthranilate schiff's base
FR

alpha-

amyl cinnamaldehyde diethyl acetal
FR

anise indene
FR

benzaldehyde propylene glycol acetal
FL/FR

benzyl lactate
FL/FR

boronia absolute
FL/FR

bursera graveolens wood oil
FL/FR

cassis cyclohexene
FR

citronellyl propionate
FL/FR

cyclamen aldehyde
FL/FR

gamma-

damascone
FR

decanol
FL/FR

dihydrocarvyl acetate
FL/FR

(±)-2,3-

dihydrofarnesol
FL/FR

2,4-

dimethyl cyclohexyl methyl acetate
FR

6,8-

dimethyl-2-nonanol
FR

gardenia concrete
FR

(E)-

geranyl acetone
FL/FR

geranyl formate
FL/FR

geranyl isobutyrate
FL/FR

hexyl lactate
FL/FR

hexyl nonanoate
FL/FR

honeysuckle absolute
FR

ionone mixed isomers
FL/FR

jasmin cyclopentanol
FR

iso

jasmone
FL/FR

(Z)-

jasmone
FL/FR

lily of the valley absolute
FR

lily propanol
FR

linalyl propionate
FL/FR

(2-

methoxy-1-methyl propyl) benzene
FR

para-

methyl benzyl acetate
FL/FR

N-

methyl ionone
FR

nonanol
FL/FR

orange leaf absolute
FL/FR

papaya isobutyrate
FL/FR

tilia cordata flower oil CO2 extract
FR

fruity

acetaldehyde dihexyl acetal
FL/FR

allyl amyl glycolate
FR

allyl butyrate
FL/FR

allyl oxy-1,4-dimethyl bicyclo(3.2.1)octane
FR

iso

amyl butyrate
FL/FR

amyl hexanoate
FL/FR

apple ketal
FL/FR

berry pentadienoate
FL/FR

buchu wood specialty
FL/FR

butyl 2-methyl butyrate
FL/FR

butyl bicyclo[3.2.1]-6-octen-2-one
FR

iso

butyl octanoate
FL/FR

iso

butyl propionate
FL/FR

cherry pentenoate
FL/FR

cinnamyl hexanoate
FL/FR

cyclopentyl cyclopentanone
FL/FR

1,4-

dibutyl-6,8-dioxabicyclo(3.2.1)octane
FR

diethyl malonate
FL/FR

1-(3,3-

dimethyl bicyclo(2.2.1)hept-2-yl)-2-methyl cyclohex-3-ene carbaldehyde
FR

1,4-

dimethyl bicyclo(3.2.1)oct-3-yl acetate
FR

1,2-

dimethyl butyl 2-butenoate
FR

dimethyl succinate
FL/FR

ethyl (E)-3-hexenoate
FL/FR

ethyl 2-cyclohexyl propionate
FR

ethyl 2-hexenoate
FL/FR

ethyl 2-octenoate
FL/FR

ethyl acetoacetate
FL/FR

ethyl bicyclo(2.2.1)-5-heptene-2-carboxylate
FL/FR

endo-

ethyl bicyclo(2.2.1)-5-heptene-2-carboxylate
FR

ethyl levulinate
FL/FR

ethyl methyl-para-tolyl glycidate
FL/FR

(E,E)-

ethyl sorbate
FL/FR

trans-1-

ethyl-2-methyl propyl 2-butenoate
FL/FR

fig crotonate
FR

fruity butanate
FR

geranyl acetoacetate
FL/FR

geranyl ethyl ether
FL/FR

geranyl isovalerate
FL/FR

green acetate
FR

heptyl butyrate
FL/FR

heptyl isobutyrate
FL/FR

heptyl isovalerate
FL/FR

heptyl valerate
FR

hexanal propylene glycol acetal
FL/FR

hexen-1-ol
FL/FR

(Z)-3-

hexen-1-yl 2-methyl-2-pentenoate
FR

(E)-3-

hexen-1-yl acetate
FL/FR

(Z)-3-

hexen-1-yl anthranilate
FL/FR

(Z)-3-

hexen-1-yl isobutyrate
FL/FR

hexyl (E)-tiglate
FL/FR

hexyl acetate
FL/FR

hexyl isovalerate
FL/FR

hexyl propionate
FL/FR

hexyl valerate
FL/FR

linalyl hexanoate
FL/FR

methyl (Z)-5-octenoate
FL/FR

methyl heptanoate
FL/FR

methyl octadienoate
FL/FR

methyl valerate
FL/FR

methyl-2-butenal
FL/FR

nerolidyl isobutyrate
FR

nonanone propylene glycol acetal
FL/FR

(Z)-6-

nonenal dimethyl acetal
FR

octen-1-yl cyclopentanone
FL/FR

octyl butyrate
FL/FR

octyl propionate
FL/FR

pentanone
FL/FR

pentyl furan
FL/FR

perillyl acetate
FL/FR

phenyl propyl hexanoate
FL/FR

phenyl-2-butyl acetate
FL/FR

pineapple hydroxyhexanoate
FL/FR

pineapple pentenoate
FL/FR

prenyl hexanoate
FL/FR

rhubarb undecane
FR

(E,E)-

sorbyl butyrate
FL/FR

tetrahydrofurfuryl butyrate
FL/FR

tropical specialty
FR

tropical thiazole
FL/FR

tropical trithiane
FL/FR

green

acetaldehyde benzyl 2-methoxyethyl acetal
FL/FR

acetaldehyde methyl hexyl acetal
FR

actinidia chinensis fruit extract
FL/FR

actinidia chinensis fruit water
FR

allyl phenethyl ether
FR

bergoxane
FR

cognac heptanone
FL/FR

black

currant bud absolute replacer
FL/FR

alpha-

decalactone
FL/FR

alpha-

elemol
FL/FR

ethyl (E)-2-hexenoate
FL/FR

ethyl (E)-4-decenoate
FL/FR

fresh nitrile
FR

galbanum oil
FL/FR

galbanum oleoresin
FL/FR

galbanum resinoid
FL/FR

galbanum specialty
FR

green dioxolane
FR

green note propionate
FL/FR

heptanol
FL/FR

heptanone
FL/FR

herbal cyclohexane
FR

(Z)-3-

hexen-1-yl (E)-2-hexenoate
FL/FR

(Z)-3-

hexen-1-yl 2-methyl butyrate
FL/FR

(Z)-3-

hexen-1-yl acetate
FL/FR

(E)-2-

hexen-1-yl acetate
FL/FR

(Z)-3-

hexen-1-yl hexanoate
FL/FR

(Z)-3-

hexen-1-yl isovalerate
FL/FR

(E)-2-

hexen-1-yl propionate
FL/FR

(E)-2-

hexen-1-yl salicylate
FR

(Z)-3-

hexen-1-yl valerate
FL/FR

(E)-2-

hexen-1-yl valerate
FL/FR

(E)-2-

hexenal propylene glycol acetal
FL/FR

hexenyl acetate
FL/FR

(Z)-3-

hexenyl methyl ether
FR

hexyl butyrate
FL/FR

hexyl isobutyrate
FL/FR

hexyl octanoate
FL/FR

manzanate (Givaudan)
FL/FR

methyl (E)-3-hexenoate
FL/FR

para-

methyl hydratropaldehyde
FL/FR

neogall
FR

(E)-2-

pentenal
FL/FR

alpha-iso

propyl phenyl acetaldehyde
FL/FR

propylene acetal
FL/FR

sorbyl isobutyrate
FL/FR

(E,E)-

sorbyl isobutyrate
FL/FR

terpinyl propionate
FL/FR

1-[(3aS,7aR)-3a,4,7,7a-

tetrahydro-1H-inden-6-yl]ethanone
FR

thiogeraniol
FL/FR

valerian rhizome oil CO2 extract china
FL/FR

violet dienyne
FR

herbal

bornyl 2-methyl butyrate
FL/FR

bornyl butyrate
FL/FR

bornyl salicylate
FR

(+)-alpha-

campholenic aldehyde
FL/FR

canarium luzonicum oil
FL/FR

herbal specialty
FR

herbal undecanone
FR

hydroxydihydrotheaspirane (mixture of isomers)
FL/FR

methoxy-2,6-dimethyl octanal
FR

methyl cyclogeranate (Firmenich)
FR

(1S,5R)-

myrtenyl acetate
FL/FR

pentyl acetate
FL/FR

tagete oil india
FL/FR

tricyclo(5.2.1.02,6)dec-3-enyl acetate
FR

tricyclodecenyl propionate
FR

tricyclodecyl acetate
FR

valerian rhizome oil
FL/FR

viridiflorol
FL/FR

melon

(Z)-6-

nonenal
FL/FR

minty

carvyl acetate
FL/FR

mossy

oakmoss absolute
FL/FR

orris

iso

eugenyl formate
FL/FR

spicy

cinnamyl propionate
FL/FR

iso

Potential Uses:

FR	balsam
	clean
FR	floral
FR	green
FR	herbal
FR	jasmin
FR	musk
FR	oriental
	weedy
FR	woody

Occurrence (nature, food, other):

not found in nature

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 2,2-dimethylpropionate
	hexyl neopentanoate
	hexyl pivalate
1-	hexyl pivalate
	pivalic acid hexyl ester
	pivalic acid, hexyl ester
	propanoic acid, 2,2-dimethyl-, hexyl ester
	propanoic acid, 2,2-dimethyl-, n-hexyl ester

Articles:

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CONTENTS

EU/US Properties Organoleptic EU/US Suppliers Safety Safety in use Safety reference References Other Blenders Uses Occurrence Synonyms Articles