(Z)-3-hexen-1-yl octanoate
 
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IUPAC name :[(Z)-hex-3-enyl] octanoate
InChI :InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6-
InChIKey :DYIDDAHHUMHEEQ-VURMDHGXBH
SMILES :CCCCCCCC(=O)OCC\C=C/CC
(EINECS) number :262-799-4
cas number :61444-41-5
fl. number :09.569
molar refractivity :68.74 ± 0.3 cm3
parachor :601.0 ± 4.0 cm3
index of refraction :1.448 ± 0.02
surface tension :30.0 ± 3.0 dyne/cm
density :0.881 ± 0.06 g/cm3
polarizability :27.25 ± 0.5 10-24cm3
xlogp : 5.30
molecular weight : 226.3550400
formula :C14 H26 O2
 
 
export tariff code :unspecified
fda reg :unspecified
 
Suppliers :
Fontarome Chemical :C3-HEXENYL OCTANOATE
 
 
organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  		faint green slightly metallic
properties :
appearence :colorless clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87800 - 0.88400 @ 25.00 °C.
pounds per gallon - calc. : 7.306 to 7.356
refractive index :1.43100 - 1.45100 @ 20.00 °C.
boiling point : 292.00 - 293.00 °C. @ 760.00 mm Hg
logp : 5.60
safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.49 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3724 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
  
flash point ( Deg. F. ) : 200.00  °F.  TCC  ( 93.33 °C. )
  
recommendation for (Z)-3-hexen-1-yl octanoate usage levels up to :
  6.0000 % in the fragrance concentrate.
  
  
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety links :
(EINECS) number :262-799-4
chemidplus :061444415
epa-srs :61444-41-5
  
other :
 
references :
fl. number :09.569
pubchem :184019
NIST Chemistry WebBook :673469177
  
synonyms :
(Z)-3-hexen-1-yl caprylate
cis-3-hexen-1-yl caprylate
(Z)-3-hexen-1-yl octanoate
cis-3-hexen-1-yl octanoate
(Z)-3-hexenyl caprylate
cis-3-hexenyl caprylate
(Z)-3-hexenyl octanoate
cis-3-hexenyl octanoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl nonanoate
isoamyl acetoacetate
isoamyl laurate
 amyl octanoate
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
 cassis pentanone
 chamomile oil
 clary sage concrete
 cognac oil green
 cognac oil white
 decyl propionate
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dimethyl anthranilate
 epoxy-2-decenal
 ethyl 3-hexenoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl formate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
 ethyl undecanoate
2-ethyl-4-butanol
 farnesyl acetone
 fresh carbaldehyde
 geranyl acetoacetate
 green ether
4-heptanone
1-hepten-3-ol
 hexanal diethyl acetal
2-hexanol
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl salicylate
(E)-2-hexen-1-yl valerate
 hexyl isobutyrate
 hexyl phenyl acetate
 hyacinth ether
 methyl benzyl disulfide
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
 methyl propyl trisulfide
2-methyl-1-butanol
4-methyl-2-penten-1-al
 orange oil bitter
2-pentanone
 phenethyl butyl ether
 phenethyl senecioate
 propionaldehyde
 propyl heptanoate
4-isopropyl quinoline
isopropyl quinoline
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
(odor and/or flavor) used in :
 green
 metallic
natural occurrence in :
data pagewitch hazel leaf oil @ trace%



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