methyl (Z)-5-octenoate
 
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IUPAC name :methyl (Z)-oct-5-enoate
InChI :InChI=1/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4-
InChIKey :TUHAYWWWVLJJJM-PLNGDYQABB
SMILES :CC\C=C/CCCC(=O)OC
cas number :41654-15-3
fema number :4165
jecfa number :1630
fl. number :09.934
molar refractivity :45.57 ± 0.3 cm3
parachor :402.1 ± 4.0 cm3
index of refraction :1.436 ± 0.02
surface tension :28.4 ± 3.0 dyne/cm
density :0.896 ± 0.06 g/cm3
polarizability :18.06 ± 0.5 10-24cm3
xlogp : 2.80
molecular weight : 156.2221400
formula :C9 H16 O2
 
 
export tariff code :unspecified
fda reg :unspecified
 

organoleptics :
odor description :
dairy coconut

properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92100 to 0.92500 @ 25.00 °C.
pounds per gallon - calc. : 7.664 to 7.697
refractive index :1.42900 to 1.43500 @ 20.00 °C.
boiling point : 184.00 to 185.00 °C. @ 760.00 mm Hg
logp : 2.97

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.70 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :820 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
flash point ( Deg. F. ) : 164.00  °F.  TCC  ( 73.33 °C. )
recommendation for methyl (Z)-5-octenoate usage levels up to :
  1.0000 % in the fragrance concentrate.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
publication number : 22.
4165 average usual ppmaverage maximum ppm
baked goods : 0.500000.60000
beverages(nonalcoholic) : 0.200000.20000
beverages(alcoholic) : 0.200000.20000
breakfast cereal : 0.500000.60000
cheese : 0.500000.60000
chewing gum : 5.000006.30000
condiments / relishes : --
confectionery froastings : 0.500000.60000
egg products : --
fats / oils : 1.000001.30000
fish products : --
frozen dairy : 0.500000.60000
fruit ices : 0.300000.30000
gelatins / puddings : 0.500000.60000
granulated sugar : 0.300000.30000
gravies : --
hard candy : 1.000001.30000
imitation dairy : 0.300000.30000
instant coffee / tea : 0.200000.20000
jams / jellies : 0.500000.60000
meat products : --
milk products : 0.500000.60000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.300000.30000
snack foods : --
soft candy : 0.500000.60000
soups : 0.300000.30000
sugar substitutes : --
sweet sauces : 0.300000.30000
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.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 1.000003.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.000005.00000
Edible ices, including sherbet and sorbet (03.0) : 1.000002.00000
Processed fruit (04.1) : 0.500001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : 0.500001.00000
Confectionery (05.0) : 1.000003.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.000005.00000
Bakery wares (07.0) : 5.0000010.00000
Meat and meat products, including poultry and game (08.0) : 5.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 5.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 1.000003.00000
Foodstuffs intended for particular nutritional uses (13.0) : 1.000003.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 0.200002.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 0.200002.00000
Ready-to-eat savouries (15.0) : 2.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 1.000005.00000

safety links :
 
 
chemidplus :41654-15-3
EPA Substance Registry Services :41654-15-3
NLM Chemical Carcinogenesis Research Information System :41654-15-3
NLM Developmental and Reproductive Toxicity :41654-15-3
NLM Env. Mutagen Info. Center :41654-15-3
NLM GENetic TOXicology :41654-15-3
EPI System :view

other :

references :
jecfa number :1630
fl. number :09.934
pubchem :43526501
synonyms :
 methyl (Z)-5-octenoate
 methyl cis-5-octenoate
(5Z)-5-octenoic acid methyl ester

soluble in :
 alcohol
 water, slightly

insoluble in :
 water

(odor and/or flavor) blends with :
 amyl heptanoate
isoamyl octanoate
6-amyl-alpha-pyrone
 butyl butyryl lactate
isobutyl methyl ketone
 butyric acid
 coconut decanone
 coconut naphthalenone
 costus valerolactone
 creamy lactone
 dairy lactone
alpha-decalactone
delta-decalactone
gamma-decalactone
 dehydromenthofurolactone
5,5-dibutyl dihydrofuran-2(3H)-one
 dihydrojasmone lactone
 dimethyl benzofuranone
2,5-dithiahexane
delta-dodecalactone
 dodecanol
delta-2-dodecenolactone
2-ethyl butyric acid
 ethyl undecanoate
 glyceryl 5-hydroxydecanoate
 glyceryl 5-hydroxydodecanoate
 heliotropin
delta-heptalactone
gamma-heptalactone
 heptanal 2,3-butane diol acetal
2-heptanone
gamma-hexalactone
 hexen-1-yl cyclopentanone
4-hydroxybenzyl alcohol
 jasmin lactone
 lauric acid
 massoia bark oil
 massoia lactone
6-methyl coumarin
7-methyl coumarin
3-methyl crotonic acid
 methyl heptadienone
 methyl laurate
4-methyl octanoic acid
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 mint lactone
 myristyl alcohol
delta-nonalactone
gamma-nonalactone
 nonanoic acid
delta-octalactone
gamma-octalactone
2-pentyl cyclopentanone
 phthalide
 propionic acid
 propyl octanoate
isopropyl octanoate
delta-tetradecalactone
 tetrahydrojasmone
2-tridecanone
delta-undecalactone
 undecanoic acid
 vanillic acid
 whiskey lactone
 wine lactone

natural occurrence in :
not found in nature



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