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 (IUPAC)
formula :C11 H22 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor type :fatty
odor strength :medium
odor description:
at 100.00 %.  		sweet floral fatty musty green fruity woody
Luebke, William tgsc, (1985)
odor sample from :Alpine Aromatics
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
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 :
Category :fragrance agents
 
recommendation for hexyl pivalate fragrance usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for hexyl pivalate flavor usage levels up to :
 not for flavor use.
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 :
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
 hexyl pivalate
 pivalic acid hexyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl tiglateFL
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
 apple ketalFL/FR
 bergoxaneFR
 berry pentadienoateFL/FR
 bicyclogermacrene 
 bornyl salicylateFR
 butyl 2-methyl butyrateFL/FR
beta-cadinene 
alpha-campholenic aldehydeFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
isocyclogeraniolFR
gamma-damasconeFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
6,8-dimethyl-2-nonanolFR
 elemi oilFL/FR
alpha-elemolFL/FR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
isoeugenyl formateFL/FR
 fir carboxylateFR
 fresh nitrileFR
 furfuryl hexanoateFL
 galbanum oilFL/FR
 galbanum oleoresinFL
 galbanum resinoidFR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanolFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl salicylateFR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl propionateFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
5-hydroxymethyl furfuralFL
 lily propanolFR
 linalyl hexanoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-pentenoateFL
(E)-methyl geranateFL/FR
para-methyl hydratropaldehydeFL/FR
 methyl valerateFL/FR
3-methyl valeric acidFL
alpha-methylene citronellalFR
 neroli ketoneFL/FR
(Z)-6-nonen-1-alFL/FR
 oakmoss absoluteFL/FR
 octanal propylene glycol acetalFL/FR
2-octanolFL/FR
 orange leaf absoluteFL/FR
 papaya isobutyrateFL/FR
 peanut oxazoleFL
(E)-2-penten-1-alFL/FR
4-phenyl-2-butyl acetateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 sorbyl isobutyrateFL/FR
 terpinyl propionateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 tricyclo(5.2.1.02,6)dec-3-enyl acetateFR
 valerian absoluteFL/FR
 valerian root oilFL/FR
 valerian root oil CO2 extract chinaFL/FR
 woody acetateFR
potential uses :
 balsam
 clean
 floral
 green
 herbal
 jasmin
 musk
 oriental
 weedy
 woody
natural occurrence in :    note
 not found in nature  

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