octyl acetate
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IUPAC name :octyl acetate
InChI :InChI=1/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey :YLYBTZIQSIBWLI-UHFFFAOYAX
SMILES :CCCCCCCCOC(=O)C
cas number :112-14-1
(EINECS) number :203-939-6
beilstein number :1754554
fema number :2806
coe number :197
jecfa number :130
fl. number :09.007
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 : 3.90
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515
Suppliers :
Advanced Biotech :octyl acetate
98% min. natural
Odor:  Jasmine
Berje :Acetate C-8
Cargill :n-OCTYL ACETATE
natural, Kosher
Odor:  Floral, Herbaceous, Fruity
Fleurchem :1-octyl acetate
natural
Frutarom :OCTYL ACETATE
≥98.00%, NI, Kosher
Odor:  Floral, Fruity, Sweet
Suggested Uses: Apple, Apricot, Bakery, Citrus Fruits, Peach, Soft Fruits
Grau Aromatics :OCTYL-ACETATE
FCC, NI, Kosher
Moellhausen :octyl acetate
98% min. nature identical kosher
Odor:  fruity, floreal, herbaceous, slightly fatty; somewhat orange-like
Mooreganics :Octyl Acetate
Natural (Organic Compliant)
Odor:  FRUITY, SLIGHTLY FATTY, WAXY-FLORAL ODOR WITH A DISCRETELY GREEN, APPLE-LIKE NOTE
Penta :acetate C-8
Penta :octyl acetate
natural
Robertet :Octyl acetate
naturel
SAFC Global® :Octyl acetate
≥98%, FCC, Kosher, FG
Odor:  jasmine; fruity; herbaceous
SAFC Global® :Octyl acetate
≥98%, natural, FCC
Odor:  jasmine; fruity; herbaceous
Ungerer :Octyl Acetate
Vigon :Acetate C-8 Octyl Acetate
FCC
Odor:  FRUITY, ORANGE-LIKE, JASMINE-LIKE
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		green earthy mushroom herbal waxy
Luebke, William tgsc, (1982)
odor sample from :Fritzsche Dodge & Olcott, Inc.
substantivity :16 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.86500 to 0.86900 @ 25.00 °C.
pounds per gallon - calc. : 7.198 to 7.231
refractive index :1.41900 to 1.42200 @ 20.00 °C.
melting point : -38.00 to -37.00 °C. @ 760.00 mm Hg
boiling point : 206.00 to 211.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.13500 mm/Hg @ 20.00 °C.
vapor density :5.9 ( Air = 1 )
flash point : 179.00  °F.  TCC  ( 81.67 °C. )
logP (o/w) : 3.81
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
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 : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    3000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 815, 1974.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 815, 1974.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :83.00 (μg/capita/day)
 
recommendation for octyl acetate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for octyl acetate flavor usage levels up to :
  6.0000 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...
msds :msds
EPI System :view
Cancer Citations :Search
Toxicology Citations :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
octyl acetate
(EINECS) number :203-939-6
RTECS :AJ1400000 for cas# 112-14-1
chemidplus :000112141
EPA Substance Registry Services :112-14-1
dtp/nci :67348
references :
 
octyl acetate
fl. number :09.007
jecfa number :130
NIST Chemistry WebBook :2952431369
pubchem :151292
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetate C-8
 caprylyl acetate
1-octanol acetate
N-octanyl acetate
1-octyl acetate
N-octyl acetate
 octyl alcohol acetate
 octyl ethanoate
N-octyl ethanoate
soluble in :
 alcohol
 fixed oils
insoluble in :
 water
potential blenders :    note
6-acetoxydihydrotheaspiraneFL/FR
 allyl cyclohexyl acetateFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamyl formateFL/FR
 amyl formateFL/FR
 basil absolute sweetFL/FR
 benzyl disulfideFL
 bornyl formateFL/FR
isobutyl angelateFL/FR
isobutyl heptanoateFL/FR
 butyl levulinateFL/FR
isobutyl methyl ketoneFL/FR
isobutyl quinolineFR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
 cajuput oil vietnamFL/FR
alpha-campholenic aldehydeFL/FR
 chamomile oilFL/FR
 cinnamyl formateFL/FR
(-)-alpha-cubebene 
(-)-cubenol 
 cuminaldehydeFL/FR
isocyclogeraniolFR
 cyclohexyl propionateFL/FR
 dibenzyl etherFL/FR
 dihydro-alpha-iononeFL/FR
 dihydrorose oxideFR
 dill weed oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
2,4-dimethyl-3-cyclohexene-1-methanolFR
 dipentene terpene hydrocarbon byproductsFR
beta-elemene 
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 4-pentenoateFL/FR
dextro-fenchoneFL/FR
 fern absolute 
1-furfuryl pyrroleFL/FR
 geranium absoluteFL/FR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 geranium oil moroccanFL/FR
 geranyl acetateFL/FR
 grape butyrateFL/FR
delta-heptalactoneFL/FR
 heptanalFL/FR
 heptanolFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 heptyl formateFL/FR
 herbal cyclohexaneFR
 herbal dioxaneFR
 herbal heptaneFR
 herbal ketoneFR
(E,E)-2,4-hexadien-1-ol 
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl hexanoateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 hydroxycitronellalFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 hydroxymethyl hexyl ethyl ketoneFL/FR
 ivy leaf absoluteFR
 jasmin cyclopentanolFR
 leaf acetalFL/FR
 lily pentanalFR
 linalool oxideFL/FR
 linalyl formateFL/FR
 linalyl octanoateFL/FR
 melon nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl butyl phenyl acetateFL/FR
tris(methyl thio) methaneFL
2-methyl undecanal dimethyl acetalFR
2-methyl-3-buten-2-olFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
 neryl butyrateFL/FR
 neryl formateFL/FR
2-nonanoneFL/FR
1-nonen-3-olFL/FR
 nonisyl formateFR
1,5-octadien-3-ol 
1,8-octane dithiolFL
3-octanolFL/FR
(E)-2-octen-1-alFL/FR
(Z)-4-octen-1-olFL/FR
3-octen-1-yl acetateFL/FR
(3R)-1-octen-3-olFL/FR
1-octen-3-olFL/FR
1-octen-3-oneFL/FR
 octyl 2-furoateFL
isooctyl acetateFL/FR
 octyl isobutyrateFL/FR
(E)-2-penten-1-ol 
2-pentyl cyclopentanoneFR
2-pentyl furanFL/FR
 perillaldehydeFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
 phenyl acetaldehyde ethylene glycol acetalFR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
isophytolFL/FR
 propyl 2-furoateFL
2-propyl thiazoleFL
 propylene glycol acetone ketalFL
isopulegolFL/FR
 reseda absoluteFR
 rose pyranFR
 seaweed absoluteFL/FR
 spathulenol 
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 theaspiraneFL/FR
alpha-thujene 
 thyme absoluteFL/FR
 timber dioxolaneFR
 treemoss absoluteFR
 tricyclodecyl acetateFR
2-tridecanoneFL/FR
 tropical indeneFR
 tropical trithianeFL/FR
 viridiflorolFL/FR
 wormwood oilFL/FR
potential uses :
 apple
 apricot
 bakery
 beer
 cassie acacia farnesiana
 chypre
 citrus
 fern fougere
 fruit
 gardenia
 green
 jasmin
 neroli
 orange bitter orange
 orange blossom fleur d'oranger
 orris iris
 peach
 rose
 tea green tea
natural occurrence in :    note
 apple  
 apple juice  
 beer  
data pagebergamot oil @ 0.071-0.199% S
data pagebergamot oil turkey @ 0.09% S
data pageblood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.007% S
data pageblood orange oil (citrus sinensis l. var. tarocco) italy @ 0.004% S
data pageblood orange oil italy @ 0.005% S
data pagecornmint oil india @ 0.11% S
data pagefrankincense oil somalia @ 60.00% S
 grape  
data pagegrapefruit oil c.p. @ 0.03% S
data pagegrapefruit oil c.p. russia @ 0.03% S
data pagegrapefruit oil c.p. russia @ 0.06% S
data pagegrapefruit oil c.p. russia @ 0.07% S
data pagegrapefruit oil c.p. russia @ 0.08% S
data pagegrapefruit oil california @ 0.11% S
data pagegrapefruit oil CO2 extract @ 0.09% S
data pageheracleum candolleanum rhizome oil india @ 11.90% S
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 31.50% S
 honey  
data pagelavandin oil grosso @ trace% S
 lavender oil S
data pagelavender oil france @ 0.12% S
 lemon  
data pagemandarin oil uruguay @ trace% S
data pagemikan peel oil @ 0.03% S
 orange bitter orange S
data pageorange peel oil bitter italy @ 0.05% S
data pageorange peel oil sweet c.p. blond italy @ 0.002% S
data pageorange peel oil sweet c.p. blond italy @ 0.002% S
data pageorange peel oil sweet c.p. blond italy @ 0.006% S
data pageorange peel oil sweet c.p. blond italy @ 0.007% S
data pageorange peel oil sweet c.p. blond italy @ 0.009% S
data pageorange peel oil sweet c.p. florida @ 0.01% S
data pageorange peel oil sweet c.p. valencia @ 0.01% S
data pageosmanthus absolute @ trace% S
data pagepennyroyal oil @ trace% S
data pagepetitgrain lemon oil @ 0.03% S
data pagerue flower oil colombia @ 0.16% S
data pagerue oil china @ 0.21% S
 strawberry S
 tea green tea  


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