hexyl octanoate
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IUPAC name :hexyl octanoate
InChI :InChI=1/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey :PBGWNXWNCSSXCO-UHFFFAOYAN
SMILES :CCCCCCCC(=O)OCCCCCC
cas number :1117-55-1
(EINECS) number :214-247-9
beilstein number :1769635
fema number :2575
coe number :394
jecfa number :175
fl. number :09.113
molar refractivity :68.68 ± 0.3 cm3
parachor :613.8 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.867 ± 0.06 g/cm3
polarizability :27.22 ± 0.5 10-24cm3
XlogP : 5.80
molecular weight : 228.3709200 (IUPAC)
formula :C14 H28 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Cargill :HEXYL OCTANOATE
natural, Kosher
Odor:  Vegetable, Slightly Fruity, Sweet, Green
Fontarome :HEXYL OCTANOATE
Odor:  Fresh vegetable & fruity
Inoue :HEXYL OCTANOATE
Penta :hexyl octanoate
SAFC Global® :Hexyl octanoate
≥97%, Kosher
Odor:  green; vegetable
Vigon :Hexyl Caprylate
Odor:  OILY-GREEN
organoleptics :
odor type :green
odor strength :medium
odor description:
at 100.00 %.  		fruity green waxy berry apple ester
odor description:
Fruity, green, waxy, berry, apple and estery
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
taste description:
at 30.00 ppm.  		Green, apple, fruity, berry with fresh waxy nuances
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86000 @ 25.00 °C.
melting point : -31.00 °C. @ 760.00 mm Hg
boiling point : 307.00 °C. @ 760.00 mm Hg
acid value : 2.00  max.  KOH/g
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 5.78
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 36 - Wear suitable protective clothing.
Human experience : 4 % solution: no irritation or sensitization.
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 :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.30 (μg/capita/day)
 
recommendation for hexyl octanoate fragrance usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for hexyl octanoate flavor usage levels up to :
  30.0000 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
 
WGK Germany :2
 
 
 
 
hexyl octanoate
(EINECS) number :214-247-9
RTECS :RH0763500 for cas# 1117-55-1
chemidplus :001117551
EPA Substance Registry Services :1117-55-1
references :
 
hexyl octanoate
fl. number :09.113
jecfa number :175
NIST Chemistry WebBook :932336888
pubchem :157513
Flavornet :1117-55-1
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 hexyl caprylate
N-hexyl caprylate
 hexyl octylate
 octanoic acid hexyl ester
Similar Products:    note
 allyl octanoate
 amyl octanoate
isoamyl octanoate
 benzyl octanoate
 butyl octanoate
isobutyl octanoate
 citronellyl octanoate
ortho-cresyl octanoate
para-cresyl octanoate
 decyl octanoate
 ethyl 4-methyl octanoate
 ethyl octanoate
 furfuryl octanoate
 geranyl octanoate
 heptyl octanoate
(E)-2-hexen-1-yl octanoate
(Z)-3-hexen-1-yl octanoate
 linalyl octanoate
2-methyl butyl octanoate
 methyl octanoate
 nonyl octanoate
 octyl octanoate
 phenethyl octanoate
 propyl octanoate
isopropyl octanoate
 sulfuryl octanoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde methyl hexyl acetalFR
 acetoin butyrateFL
 acetyl methyl anthranilateFL/FR
 allyl amyl glycolateFR
 allyl benzoateFR
 allyl butyrateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl heptanoateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
isoamyl valerateFL/FR
para-anisyl propanalFR
 apple ketalFL/FR
 benzyl butyrateFL/FR
 benzyl isovalerateFL/FR
 benzyl propionateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 blackberry thiophenoneFL/FR
 bornyl valerateFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
isobutyl propionateFL/FR
 butyl valerateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
 campholene acetateFL/FR
alpha-campholenic alcoholFL/FR
 cherry pentenoateFL/FR
 conifer acetateFL/FR
ortho-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl ethyl acetateFL/FR
 cyclohexyl isovalerateFL/FR
 cyclohexyl propionateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
 davana oilFL/FR
alpha-decalactoneFR
 decanal diethyl acetalFL/FR
3-decanoneFL/FR
(Z)-4-decen-1-olFL/FR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 decyl butyrateFL/FR
 diethyl 1-malateFL
 diethyl malonateFL/FR
 dihydro-alpha-iononeFL/FR
isodihydrolavandulalFL/FR
 dimethyl succinateFL/FR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3-oxohexanoateFL
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
2-ethyl butyric acidFL/FR
 ethyl cinnamateFL/FR
 ethyl decanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl palmitateFL/FR
 ethyl undecylenateFL/FR
 ethyl valerateFL/FR
 filbert hexenoneFL/FR
 fir balsam absoluteFR
 fruity ketalFL/FR
 furfuryl isovalerateFL
 furfuryl propionateFL
1-furfuryl pyrroleFL/FR
(E)-furfurylidene phenyl acetaldehydeFL
 geranyl acetateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl butyrateFL/FR
 geranyl hexanoateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
 grape butyrateFL/FR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl isobutyrateFL/FR
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl 2-methyl butyrateFL
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 heptyl formateFL/FR
 herbal undecanoneFR
3-hexanoneFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-al diethyl acetalFL/FR
2-hexen-1-al diethyl acetalFL
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/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
(E)-2-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(Z)-3-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
(E)-2-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl phenyl acetateFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 hydroxycitronellal dimethyl acetalFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
beta-ionyl acetateFL/FR
 jasmin absoluteFL/FR
 jasmin cyclopentanolFR
 lily pentanalFR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 marine formateFR
 melon nonenoateFL/FR
 melon valerateFL/FR
dextro,laevo-menthyl acetateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl (E)-cinnamateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 2-undecynoateFL
 methyl 2,4-decadienoateFL/FR
 methyl beta-ionolFR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl butyl phenyl acetateFL/FR
 methyl butyrateFL
 methyl cinnamateFL/FR
 methyl citronellateFL/FR
 methyl furfuryl disulfideFL
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
2-methyl heptanoic acidFL/FR
 methyl isovalerateFL/FR
 methyl octanoateFL/FR
 methyl propionateFL/FR
2-methyl undecanal dimethyl acetalFR
 methyl undecanoateFL/FR
2-methyl valeraldehydeFL
 methyl valerateFL/FR
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
2-methyl-2-pentenoic acidFL/FR
3-methyl-3-pentanolFL
2-methyl-3-pentenoic acidFL/FR
 nerolidyl isobutyrateFR
 nerolin fragarolFL/FR
 neryl butyrateFL/FR
 neryl isobutyrateFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
2-nonanolFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
(E)-2-nonen-1-yl acetateFL/FR
(E)-5-nonen-2-oneFL
3-nonen-2-oneFL/FR
 nonyl isovalerateFL/FR
(E,E)-3,5-octadien-2-oneFL
 octanolFL/FR
(E)-2-octen-1-alFL/FR
(E)-2-octen-1-yl acetateFL/FR
(E)-2-octen-1-yl butyrateFL/FR
 octen-1-yl cyclopentanoneFL/FR
3-octen-2-oneFL/FR
(E)-2-octen-4-olFL
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 octyl isobutyrateFL/FR
 octyl propionateFL/FR
 osmanthus absoluteFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenethyl butyrateFL/FR
2-phenethyl isothiocyanateFL
 phenethyl octanoateFL/FR
 phenethyl pivalateFL/FR
 phenoxyethyl isobutyrateFL/FR
 phenyl acetaldehyde ethylene glycol acetalFR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 phytyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropenyl acetateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl acetateFL/FR
 propyl formateFL/FR
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propylene acetalFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rhubarb undecaneFR
 rose carboxylateFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
 strawberry notes 
 styralyl butyrateFL/FR
(E)-2-tetradecen-1-alFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydroionyl acetateFR
 thiogeraniolFL/FR
 timber dioxolaneFR
4-(para-tolyl)-2-butanoneFL/FR
(E)-2-tridecen-1-yl acetateFL/FR
 tropical indeneFR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
2-undecanoneFL/FR
 valeraldehydeFL/FR
 vanilla carboxylateFL/FR
 violet dienyneFR
potential uses :
 apple
 apple brandy
 banana
 beer
 fruit tropical fruit
 grape
 melon watermelon muskmelon cantaloupe
 pear
 strawberry
natural occurrence in :    note
 apple  
 banana  
 beer  
 cider  
data pagefrankincense oil somalia @ 0.20% S
 grape  
 melon  
data pagesalvia atropatana bunge oil iran @ 12.20% S
 strawberry S
 whiskey  

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