propyl hexanoate
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IUPAC name :propyl hexanoate
InChI :InChI=1/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKey :HTUIWRWYYVBCFT-UHFFFAOYAY
SMILES :CCCCCC(=O)OCCC
cas number :626-77-7
(EINECS) number :210-963-0
fema number :2949
coe number :311
jecfa number :161
fl. number :09.061
molar refractivity :45.51 ± 0.3 cm3
parachor :414.9 ± 4.0 cm3
index of refraction :1.418 ± 0.02
surface tension :27.8 ± 3.0 dyne/cm
density :0.876 ± 0.06 g/cm3
polarizability :18.04 ± 0.5 10-24cm3
XlogP : 3.00
molecular weight : 158.2380200 (IUPAC)
formula :C9 H18 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.90.8000
fda reg :172.515
Suppliers :
Advanced Biotech :propyl caproate
98% min. natural
Cargill :n-PROPYL HEXANOATE (EU NAT)
Odor:  Wine, Cheese
Cargill :n-PROPYL HEXANOATE
natural, Kosher
Odor:  Wine, Cheese
Fontarome :PROPYL HEXANOATE (CAPROATE)
Odor:  Ether-like odor with a pineapple-blackberry undertone
Frutarom :NATURAL PROPYL HEXANOATE
≥90.00%, natural, Kosher
Odor:  Fresh, Fruity, Green, Pineapple, Sweet
Suggested Uses: Alcoholic Beverages, Apple, Blackberry, Cheese, Citrus Fruits, Plum, Soft Fruits, Tropical Fruits
Frutarom :PROPYL HEXANOATE (PROPYL CAPROATE)
≥99.00%, NI, Kosher
Odor:  Fresh, Fruity, Green, Pineapple, Sweet
Suggested Uses: Alcoholic Beverages, Cheese, Citrus Fruits, Pineapple, Plum, Soft Fruits, Tropical Fruits
Grau Aromatics :PROPYL-CAPROATE (PROPYL-HEXANOATE)
NI, Kosher
Penta :propyl hexanoate
Penta :propyl hexanoate
natural
SAFC Global® :Propyl hexanoate
≥98%
Odor:  cheese; wine-like
SAFC Global® :Propyl hexanoate
≥90%, natural, Kosher
Odor:  cheese; wine-like
Vigon :Propyl Caproate
Natural
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		sweet fruity juicy pineapple green tropical
odor description:
Sweet, fruity, juicy, pineapple, green and tropical
Mosciano, Gerard P&F 17, No. 6, 41, (1992)
taste description:
at 50.00 ppm.  		Pineapple, fruity, sweet, tropical, fresh green and juicy
Mosciano, Gerard P&F 17, No. 6, 41, (1992)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86100 to 0.86900 @ 25.00 °C.
pounds per gallon - calc. : 7.164 to 7.231
refractive index :1.39400 to 1.42400 @ 20.00 °C.
melting point : -69.00 to -68.00 °C. @ 760.00 mm Hg
boiling point : 184.00 to 187.00 °C. @ 760.00 mm Hg
boiling point : 84.00 to 85.00 °C. @ 20.00 mm Hg
vapor pressure :2.00000 mm/Hg @ 43.00 °C.
vapor density :5.4 ( Air = 1 )
flash point : 125.00  °F.  TCC  ( 51.67 °C. )
logP (o/w) : 3.32
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :14.00 (μg/capita/day)
 
recommendation for propyl hexanoate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for propyl hexanoate flavor usage levels up to :
  50.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
propyl hexanoate
(EINECS) number :210-963-0
chemidplus :000626777
EPA Substance Registry Services :626-77-7
dtp/nci :53784
references :
 
propyl hexanoate
fl. number :09.061
jecfa number :161
NIST Chemistry WebBook :1139031131
pubchem :155616
Flavornet :626-77-7
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 hexanoic acid propyl ester
 propyl caproate
Similar Products:    note
 allyl hexanoate
 allyl thiohexanoate
 amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
 benzyl hexanoate
 butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
 cinnamyl hexanoate
 citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
 cyclohexyl hexanoate
 decyl hexanoate
 dimethyl benzyl carbinyl hexanoate
 ethyl 2-acetyl hexanoate
 ethyl hexanoate
 furfuryl hexanoate
 geranyl hexanoate
 heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
 hexyl hexanoate
 linalyl hexanoate
 menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
 methyl hexanoate
 methyl thiohexanoate
 neryl hexanoate
 octyl hexanoate
(Z)-2-penten-1-yl hexanoate
 phenethyl hexanoate
3-phenyl propyl hexanoate
 prenyl hexanoate
isopropyl hexanoate
 sulfuryl hexanoate
soluble in :
 alcohol
 water, 102 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl tiglateFL
isoamyl 3-methyl thiopropionateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
isoamyl propionateFL/FR
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 cassis pentanoneFL/FR
 cherry pentenoateFL/FR
 citronellyl acetateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3-octenoateFL
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 fir carboxylateFR
 furfuryl propionateFL
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglate 
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
 heptanal dimethyl acetalFL/FR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(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
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 maltyl isobutyrateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
2-methyl butyl 2-methyl butyrateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl R-3-acetoxyhexanoate 
 methyl thiomethyl butyrateFL
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
2-octen-4-oneFL/FR
 octyl 2-methyl butyrateFL/FR
 papaya isobutyrateFL/FR
 passiflora acetateFL/FR
(E)-2-penten-1-alFL/FR
1-penten-3-olFL/FR
2-pentyl furanFL/FR
 phenethyl acetateFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl isobutyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 violet dienyneFR
 viridiflorolFL/FR
 woody acetateFR
potential uses :
 apple
 berry
 blackberry
 cheese
 citrus
 pineapple
 plum
 rum
 tutti frutti
 wine
natural occurrence in :    note
 apple juice  
 brandy  
 cheese  
 grape  
 passion fruit S
 plum  
 rum  
 whiskey  

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