ethyl octanoate
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IUPAC name :ethyl octanoate
InChI :InChI=1/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKey :YYZUSRORWSJGET-UHFFFAOYAU
SMILES :CCCCCCCC(=O)OCC
cas number :106-32-1
(EINECS) number :203-385-5
beilstein number :1754470
fema number :2449
coe number :392
jecfa number :33
fl. number :09.111
molar refractivity :50.15 ± 0.3 cm3
parachor :454.7 ± 4.0 cm3
index of refraction :1.422 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.874 ± 0.06 g/cm3
polarizability :19.88 ± 0.5 10-24cm3
XlogP : 3.80
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :172.515

Suppliers :
Advanced Biotech :ethyl caprylate
98% min. natural
Odor:  Apricot, Floral, Wine
Berje :Ethyl Caprylate
Cargill - Alfrebro :ETHYL CAPRYLATE (EU NAT)
natural, Kosher
Cargill - Alfrebro :ETHYL CAPRYLATE ex Fusel Oil (EU NAT)
natural, Kosher
Fleurchem :ethyl caprylate
natural
Frutarom :ETHYL OCTANOATE (ETHYL CAPRYLATE)
≥99.00%, NI, Kosher
Odor:  Floral, Fruity, Sweet, Vinous, Waxy
Frutarom :NATURAL ETHYL OCTANOATE
≥98.00%, natural, Kosher
Odor:  Floral, Fruity, Sweet, Vinous, Waxy
Grau Aromatics :ETHYL-CAPRYLATE (ETHYL-OCTANOATE)
FCC, NI, Kosher
Mane :ethyl caprylate
Moellhausen :ethyl octanoate
98% min. nature identical kosher
Mooreganics :Ethyl Caprylate (Octanoate)
Natural (Organic Compliant)
Penta :ethyl caprylate
natural
Penta :ethyl octanoate
Robertet :Ethyl octanoate
naturel
Sigma-Aldrich-SAFC :Ethyl octanoate
≥98%, FCC, Kosher, FG
Odor:  apricot; floral; pear; pineapple
Sigma-Aldrich-SAFC :Ethyl octanoate
≥98%, natural, FCC
Odor:  apricot; floral; pear; pineapple
Symrise :Ethyl caprylate
Odor:  fruity like pineapple and apple, brandy nuance
Flavor:  soapy, brandy, apple
Ungerer :Ethyl Caprylate
(Ethyl Octanoate)
Vigon :Ethyl Caprylate Ethyl Octanoate
FCC
Vigon :Ethyl Caprylate Ethyl Octanoate
Natural

organoleptics :
odor type :waxy
odor strength :medium
odor description :¹
at 100.00 %.  
fruity wine waxy sweet apricot banana brandy pear
odor sample from :Fritzsche Dodge & Olcott, Inc.
substantivity :4  Hour(s)

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.86500 to 0.86800 @ 25.00 °C.
pounds per gallon - calc. : 7.198 to 7.223
refractive index :1.41700 to 1.41900 @ 20.00 °C.
melting point : -48.00 to -47.00 °C. @ 760.00 mm Hg
boiling point : 206.00 to 208.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.21100 mm/Hg @ 25.00 °C.
vapor density :5.9 ( Air = 1 )
flash point : 167.00  °F.  TCC  ( 75.00 °C. )
logP (o/w) : 3.81

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 : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    25960.00  mg/kg

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for ethyl octanoate usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for ethyl octanoate usage levels up to :
  60.0000 ppm in the flavor.

safety references :
EPI System :view
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 ethyl octanoate
(EINECS) number :203-385-5
RTECS :RH0680000 for 106-32-1
chemidplus :000106321
EPA Substance Registry Services :106-32-1
dtp/nci :8898

references :
 ethyl octanoate
fl. number :09.111
jecfa number :33
NIST Chemistry WebBook :1140535924
pubchem :150893

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1986)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 caprylic acid ethyl ester
 ethyl caprylate
 ethyl N-octanoate
 ethyl octoate
 ethyl octylate
 octanoic acid ethyl ester

soluble in :
 alcohol
 fixed oils
 water, 70.1 mg/L @ 25C

insoluble in :
 water

(odor and/or flavor) blends with :
 acetyl isovaleryl
 allyl heptanoate
 allyl nonanoate
 allyl octanoate
isoamyl acetoacetate
isoamyl isobutyrate
isoamyl laurate
 amyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
 bois de rose oil
 butyl acetoacetate
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
isobutyl decanoate
 butyl formate
 butyl hexanoate
 butyl lactate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 butyric acid
 chamomile oil
 clary sage concrete
 coconut decanone
 cognac oil green
 cognac oil white
 coranol
 cubeb oil
 dairy lactone
delta-decalactone
gamma-decalactone
3-decanone
(Z)-4-decen-1-ol
 decyl butyrate
 decyl propionate
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dihydrolinalool
 dimethyl anthranilate
3,6-dimethyl-3-octanol
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl 3-methyl valerate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl decanoate
 ethyl formate
 ethyl heptanoate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl methyl mercaptopropionate
 ethyl nonanoate
 ethyl palmitate
 ethyl undecanoate
 ethyl undecylenate
2-ethyl-4-butanol
 farnesyl acetone
 fig crotonate
1-furfuryl pyrrole
 galbanum ketone
 geranyl acetoacetate
(E)-geranyl acetone
 geranyl hexanoate
 heptanal 2,3-butane diol acetal
4-heptanone
 hexanal diethyl acetal
2-hexanol
3-hexanone
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
 hexyl 2-methyl butyrate
 hexyl isobutyrate
 hexyl nonanoate
 hexyl phenyl acetate
 ho leaf oil
 ho wood oil
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 methyl (Z)-5-octenoate
 methyl 2-undecynoate
 methyl 2,4-decadienoate
 methyl butyl phenyl acetate
 methyl citronellate
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
4-methyl octanoic acid
 methyl undecanoate
2-methyl-1-butanol
4-methyl-2-penten-1-al
(E)-2-nonen-1-yl acetate
gamma-octalactone
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octyl 2-methyl butyrate
 octyl butyrate
 octyl phenyl acetate
 opoponax oil
 opoponax resinoid
 orange oil bitter
2-pentanone
 phenethyl senecioate
 phytyl acetate
 pineapple heptadienone 10%
 propionaldehyde
 propyl heptanoate
isopropyl isobutyrate
isopropyl isovalerate
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tetrahydrolinalool
(E)-2-tridecen-1-yl acetate
2-undecanone
 vanillic acid
 vanillyl isobutyrate

(odor and/or flavor) used in :
 apricot
 banana
 cheese
 cognac
 fruit tropical fruit
 guava
 pear
 pineapple
 rum
 strawberry

natural occurrence in :
beer
bread
caninha
capsicum
data pagechampaca concrete @ trace%
cheese
cocoa
cognac oil
data pagefeverfew flower oil @ 0.1%
guava
data pagemalpighia glabra l. fruit oil @ 0.10%
data pagemastic fruit oil @ trace%
data pagemastic leaf oil @ 0.18%
pawpaw
data pagepetitgrain mandarin oil @ 0.04%
rum
data pagestar fruit oil cuba @ 0.10%
strawberry
whiskey
wine port wine
wine white wine



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