amyl octanoate
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IUPAC name :pentyl octanoate
InChI :InChI=1/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
InChIKey :GJWGZSBNFSBUPX-UHFFFAOYAP
SMILES :CCCCCCCC(=O)OCCCCC
cas number :638-25-5
(EINECS) number :211-328-0
fema number :2079
coe number :393
jecfa number :174
fl. number :09.112
molar refractivity :64.05 ± 0.3 cm3
parachor :574.0 ± 4.0 cm3
index of refraction :1.432 ± 0.02
surface tension :29.3 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :25.39 ± 0.5 10-24cm3
XlogP : 5.30
XlogP3-AA : 4.90
molecular weight : 214.3443400 (IUPAC)
formula :C13 H26 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :172.515

Suppliers :
Cargill - Alfrebro :n-AMYL(PENTYL) OCTANOATE
Kosher
Grau Aromatics :AMYL-CAPRYLATE (n-AMYL-OCTANOATE)
FCC, NI, Kosher
Inoue :AMYL OCTANOATE
Penta :amyl caprylate
Sigma-Aldrich-SAFC :N-Amyl octanoate
≥98%
Odor:  wine-like; sweet
Sigma-Aldrich-SAFC :N-Amyl octanoate
≥98%, mixture of isomers, FCC
Odor:  wine-like; sweet
SRS Aromatics :AMYL OCTANOATE
Vigon :Amyl Caprylate
FCC Mixed Isomers 35/65

organoleptics :
odor type :orris
odor strength :medium
odor description :
at 100.00 %.  
orris sweet wine

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :0.85500 to 0.86100 @ 25.00 °C.
pounds per gallon - calc. : 7.114 to 7.164
refractive index :1.42500 to 1.42900 @ 20.00 °C.
melting point : -34.00 to -35.00 °C. @ 760.00 mm Hg
boiling point : 260.00 to 261.00 °C. @ 760.00 mm Hg
boiling point : 124.00 to 216.00 °C. @ 12.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 5.28

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

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.40 (μg/capita/day)
 
recommendation for amyl octanoate usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for amyl octanoate usage levels up to :
  5.0000 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 :3
 
 
 
 pentyl octanoate
(EINECS) number :211-328-0
chemidplus :000638255
EPA Substance Registry Services :638-25-5
dtp/nci :23940

references :
 pentyl octanoate
fl. number :09.112
jecfa number :174
NIST Chemistry WebBook :1365569682
pubchem :197445

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 :
 amyl caprylate
 amyl octoate
 amyl octylate
 octanoic acid pentyl ester
 pentyl octanoate
 pentyl octylate

soluble in :
 alcohol
 fixed oils

insoluble in :
 water
 glycerin

(odor and/or flavor) blends with :
 allyl heptanoate
 allyl nonanoate
 allyl octanoate
isoamyl acetoacetate
isoamyl isobutyrate
isoamyl laurate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
isobutyl decanoate
 butyl hexanoate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 chamomile oil
 cognac oil green
 cognac oil white
 costus root absolute
 costus root oil
 costus root resinoid
2-cyclohexyl cyclohexanone
 cyclohexyl ethyl alcohol
3-decanone
(Z)-4-decen-1-ol
 decyl butyrate
 decyl propionate
 diethyl 1-malate
 diethyl dimethyl-2-cyclohexenone
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dihydro-alpha-ionone
 dihydro-beta-ionone
 dimethyl anthranilate
 dimethyl ionone
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl decanoate
 ethyl formate
 ethyl heptanoate
 ethyl laurate
 ethyl myristate
 ethyl nonanoate
 ethyl octanoate
 ethyl palmitate
 ethyl undecanoate
 ethyl undecylenate
2-ethyl-4-butanol
 eugenyl formate
isoeugenyl formate
 farnesyl acetone
 formoxymethyl isolongifolene
1-furfuryl pyrrole
 geranyl acetoacetate
(E)-geranyl acetone
 geranyl hexanoate
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-furoate
 hexyl 2-methyl butyrate
 hexyl isobutyrate
 hexyl phenyl acetate
(E)-beta-ionone
alpha-ionone
alpha-irone
 methyl 2-undecynoate
 methyl 2,4-decadienoate
 methyl alpha-ionone
 methyl butyl phenyl acetate
 methyl citronellate
 methyl decanoate
 methyl heptanoate
 methyl hydrocinnamate
iso-alpha-methyl ionone
N-methyl ionone
(E)-alpha-methyl ionone (74-80%)
 methyl ionone gamma supreme
 methyl nonanoate
 methyl undecanoate
2-methyl-1-butanol
4-methyl-2-penten-1-al
 myristyl alcohol
 nonanal
3-nonanon-1-yl acetate
(Z)-2-nonen-1-al
(Z)-6-nonen-1-al
(E)-2-nonen-1-yl acetate
 nonisyl acetate
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octyl 2-methyl butyrate
 octyl butyrate
 opoponax oil
 opoponax resinoid
 orange oil bitter
 orris butanal
 orris capronate
 orris hexanone
 orris pyridine
2-pentanone
 phenethyl hexanoate
 phenethyl senecioate
 phytyl acetate
 propionaldehyde
para-isopropyl acetophenone
 propyl heptanoate
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tmh aldehyde
(E)-2-tridecen-1-yl acetate
2-undecanone
10-undecen-1-ol
 waxy aldehyde
 woody nonane

(odor and/or flavor) used in :
 chocolate
 orris iris

natural occurrence in :
quince



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