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
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Cargill - Alfrebro :HEXYL OCTANOATE
natural, Kosher
Fontarome :HEXYL OCTANOATE
Odor:  Fresh vegetable & fruity
Inoue :HEXYL OCTANOATE
Penta :hexyl octanoate
Sigma-Aldrich-SAFC :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

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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.30 (μg/capita/day)
 
recommendation for hexyl octanoate usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for hexyl octanoate 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 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

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 hexyl caprylate
N-hexyl caprylate
 hexyl octylate
 octanoic acid hexyl ester

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetaldehyde methyl hexyl acetal
 acetoin butyrate
 acetyl methyl anthranilate
 allyl amyl glycolate
 allyl benzoate
 allyl butyrate
 allyl cyclohexyl acetate
 allyl heptanoate
 allyl nonanoate
 allyl octanoate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
 amyl 2-methyl butyrate
isoamyl 2-methyl butyrate
isoamyl benzoate
isoamyl butyrate
isoamyl formate
 amyl isobutyrate
isoamyl isobutyrate
 amyl isovalerate
isoamyl isovalerate
isoamyl octanoate
isoamyl valerate
para-anisyl propanal
 apple ketal
 benzyl butyrate
 benzyl isovalerate
 benzyl propionate
3-benzyl-4-heptanone
 berry hexanoate
 berry pentadienoate
 blackberry thiophenone
 bornyl valerate
 buchu mercaptan
 butyl anthranilate
isobutyl anthranilate
isobutyl butyrate
 butyl heptanoate
 butyl hexanoate
 butyl isobutyrate
 butyl isovalerate
isobutyl isovalerate
isobutyl propionate
 butyl valerate
isobutyl-3-(methyl thio) butyrate
 campholene acetate
alpha-campholenic alcohol
 cherry pentenoate
 conifer acetate
ortho-cresyl isobutyrate
beta-cyclocitral
 cyclohexyl butyrate
 cyclohexyl ethyl acetate
 cyclohexyl isovalerate
 cyclohexyl propionate
2-cyclopentyl cyclopentanone
beta-damascenone
alpha-damascone
gamma-damascone
 davana oil
alpha-decalactone
 decanal diethyl acetal
3-decanone
(Z)-4-decen-1-ol
3-decen-2-one
9-decenoic acid
 decyl butyrate
 diethyl 1-malate
 diethyl malonate
 dihydro-alpha-ionone
isodihydrolavandulal
 dimethyl succinate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-decenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 2-methyl-2-pentenoate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3-oxohexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
2-ethyl butyric acid
 ethyl cinnamate
 ethyl decanoate
 ethyl isovalerate
 ethyl levulinate
 ethyl maltol
 ethyl methyl-para-tolyl glycidate
 ethyl ortho-anisate
 ethyl palmitate
 ethyl undecylenate
 ethyl valerate
 filbert hexenone
 fir balsam absolute
 fruity ketal
 furfuryl isovalerate
 furfuryl propionate
1-furfuryl pyrrole
(E)-furfurylidene phenyl acetaldehyde
 geranyl acetate
(E)-geranyl acetone
 geranyl butyrate
 geranyl hexanoate
 geranyl isovalerate
 geranyl methyl ethyl acetate
 grape butyrate
 heliotropyl acetate
 heliotropyl acetone
 heliotropyl isobutyrate
 heptanal cyclic ethylene acetal
2-heptanol
 heptyl 2-methyl butyrate
3-heptyl dihydro-5-methyl-2(3H)-furanone
 heptyl formate
 herbal undecanone
3-hexanone
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(E)-2-hexen-1-yl formate
(Z)-3-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(Z)-3-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl 2-furoate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl phenyl acetate
 hyacinth ether
 hydroxycitronellal
 hydroxycitronellal dimethyl acetal
beta-ionone
beta-ionone epoxide
beta-ionyl acetate
 jasmin absolute
 jasmin cyclopentanol
 lily pentanal
 maltyl isobutyrate
 maltyl propionate
 mango thiol
 marine formate
 melon nonenoate
 melon valerate
dextro,laevo-menthyl acetate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl (E)-cinnamate
 methyl 2-methyl valerate
 methyl 2-undecynoate
 methyl 2,4-decadienoate
 methyl beta-ionol
2-methyl butyl 2-methyl butyrate
 methyl butyl phenyl acetate
 methyl butyrate
 methyl cinnamate
 methyl citronellate
 methyl furfuryl disulfide
(E)-methyl geranate
 methyl heptanoate
2-methyl heptanoic acid
 methyl isovalerate
 methyl octanoate
 methyl propionate
2-methyl undecanal dimethyl acetal
 methyl undecanoate
2-methyl valeraldehyde
 methyl valerate
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
2-methyl-2-pentenoic acid
3-methyl-3-pentanol
2-methyl-3-pentenoic acid
 nerolidyl isobutyrate
 nerolin fragarol
 neryl butyrate
 neryl isobutyrate
(E,Z)-3,6-nonadien-1-yl acetate
3,6-nonadien-1-yl acetate
2-nonanol
(E)-2-nonen-1-ol
(Z)-3-nonen-1-ol
(Z)-6-nonen-1-ol
(E)-2-nonen-1-yl acetate
(E)-5-nonen-2-one
3-nonen-2-one
 nonyl isovalerate
(E,E)-3,5-octadien-2-one
 octanol
(E)-2-octen-1-al
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octen-1-yl cyclopentanone
3-octen-2-one
(E)-2-octen-4-ol
 octyl 2-methyl butyrate
 octyl butyrate
 octyl isobutyrate
 octyl propionate
 osmanthus absolute
(E)-2-penten-1-al
2-pentyl furan
 phenethyl butyrate
2-phenethyl isothiocyanate
 phenethyl octanoate
 phenethyl pivalate
 phenoxyethyl isobutyrate
 phenyl acetaldehyde ethylene glycol acetal
3-phenyl propyl isovalerate
 phenyl propyl valerate
 phytyl acetate
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl hexanoate
isopropenyl acetate
isopropyl 2-methyl butyrate
 propyl acetate
 propyl formate
 propyl heptanoate
isopropyl hexanoate
 propyl isobutyrate
 propyl isovalerate
isopropyl isovalerate
 propylene acetal
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhubarb undecane
 rose carboxylate
 strawberry furanone
 strawberry glycidate 1
 strawberry glycidate 2
 strawberry notes
 styralyl butyrate
(E)-2-tetradecen-1-al
 tetrahydrofurfuryl butyrate
 tetrahydroionyl acetate
 thiogeraniol
 timber dioxolane
4-(para-tolyl)-2-butanone
(E)-2-tridecen-1-yl acetate
 tropical indene
 tropical thiazole
 tropical trithiane
2-undecanone
 valeraldehyde
 vanilla carboxylate
 violet dienyne

(odor and/or flavor) used in :
 apple
 apple brandy
 banana
 beer
 fruit tropical fruit
 grape
 melon watermelon muskmelon cantaloupe
 pear
 strawberry

natural occurrence in :
apple
banana
beer
cider
data pagefrankincense oil somalia @ 0.20%
grape
melon
data pagesalvia atropatana bunge oil iran @ 12.20%
strawberry
whiskey



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