allyl octanoate
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IUPAC name :prop-2-enyl octanoate
InChI :InChI=1/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
InChIKey :PZGMUSDNQDCNAG-UHFFFAOYAH
SMILES :CCCCCCCC(=O)OCC=C
cas number :4230-97-1
(EINECS) number :224-184-9
beilstein number :1768774
fema number :2037
coe number :400
jecfa number :5
fl. number :09.119
molar refractivity :54.51 ± 0.3 cm3
parachor :483.5 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :0.883 ± 0.06 g/cm3
polarizability :21.60 ± 0.5 10-24cm3
XlogP : 4.00
XlogP3-AA : 3.80
molecular weight : 184.2753000 (IUPAC)
formula :C11 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :172.515
Suppliers :
Frutarom :ALLYL OCTANOATE (ALLYL CAPRYLATE)
≥98.00%, Kosher
Odor:  Fatty, Fruity, Green, Sweet, Waxy
Suggested Uses: Apple, Banana, Pineapple, Tropical Fruits
Inoue :ALLYL OCTANOATE
Penta :allyl caprylate
SAFC Global® :Allyl octanoate
≥99%, Kosher
Odor:  banana; butter; fatty; pineapple
organoleptics :
odor type :fatty
odor strength :medium
odor description:
at 100.00 %.  		fatty waxy sweet fruity pineapple green tropical banana
odor description:
Fatty and waxy, sweet, fruity pineapple-like with a green tropical nuance
Mosciano, Gerard P&F 17, No. 1, 41, (1992)
taste description:
at 10.00 ppm.  		Fatty, fruity, pineapple tropical-like
Mosciano, Gerard P&F 17, No. 1, 41, (1992)
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87600 to 0.88400 @ 20.00 °C.
pounds per gallon - calc. : 7.298 to 7.364
refractive index :1.42500 to 1.43300 @ 20.00 °C.
boiling point : 87.00 to 88.00 °C. @ 5.50 mm Hg
boiling point : 223.00 to 225.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :6.3 ( Air = 1 )
flash point : 174.00  °F.  TCC  ( 78.89 °C. )
logP (o/w) : 4.18
safety :
most important hazard(s) :Xi - Irritant
  R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    570.00  mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  0.62  gm/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl octanoate fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for allyl octanoate flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : Allyl esters )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :3
 
 
 
 
prop-2-enyl octanoate
(EINECS) number :224-184-9
RTECS :RH0365000 for cas# 4230-97-1
chemidplus :004230971
EPA Substance Registry Services :4230-97-1
dtp/nci :32645
references :
 
prop-2-enyl octanoate
fl. number :09.119
jecfa number :5
NIST Chemistry WebBook :4237030375
pubchem :163045
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 allyl caprylate
 allyl octylate
 octanoic acid 2-propenyl ester
 octanoic acid allyl ester
 prop-2-enyl octanoate
2-propenyl octanoate
2-propenyl octylate
Similar Products:    note
 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
 hexyl 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
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
alpha-amyl cinnamaldehyde / methyl anthranilate schiff's baseFR
isoamyl heptanoateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
6-amyl-alpha-pyroneFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
 benzyl laurateFL/FR
 benzyl octanoateFL/FR
 buchu mercaptanFL/FR
isobutyl 2-butenoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cassis pentanoneFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cognac heptanoneFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 dairy lactoneFL/FR
2,4-decadien-1-olFL/FR
 decanal / methyl anthranilate schiff's baseFR
3-decanoneFL/FR
(E)-2-decen-1-olFL/FR
(Z)-4-decen-1-olFL/FR
 decyl butyrateFL/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 (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl palmitateFL/FR
 ethyl propionateFL/FR
 ethyl undecylenateFL/FR
 ethyl valerateFL/FR
 furfuryl propionateFL
1-furfuryl pyrroleFL/FR
 furfuryl valerateFL
 galbanum ketoneFR
 galbanum oxyacetateFR
(E)-geranyl acetoneFL/FR
 geranyl hexanoateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglate 
 heptanal dimethyl acetalFL/FR
4-heptanoneFL/FR
(Z)-3-hepten-1-yl acetateFL/FR
3-hexanoneFL/FR
(E)-2-hexen-1-alFL/FR
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 hexanoateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
 hexyl 2-methyl butyrateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl hexanoateFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (Z)-4-octenoateFL/FR
 methyl 10-undecenalFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 2,4-decadienoateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
 methyl butyl phenyl acetateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl myristateFL/FR
4-methyl octanoic acidFL
 methyl octenoateFL/FR
 methyl thiomethyl butyrateFL
 methyl undecanoateFL/FR
 methyl valerateFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
(Z)-2-nonen-1-alCS
(E)-2-nonen-1-yl acetateFL/FR
 nonyl acetateFL/FR
(E)-2-octen-1-yl acetateFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octenoic acidFL
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 passiflora acetateFL/FR
 phenethyl acetateFL/FR
 phenethyl hexanoateFL/FR
2-phenyl propyl isobutyrateFL/FR
 phytyl acetateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 rose butanoateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 tetradecanalFL/FR
 tetrahydrofurfuryl butyrateFL/FR
(E)-2-tridecen-1-yl acetateFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR
 viridiflorolFL/FR
potential uses :
 apple
 banana
 bubblegum
 fruit tropical fruit
 pineapple
natural occurrence in :    note
 not found in nature  

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