isobutyl undecylenate
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IUPAC name :2-methylpropyl undec-10-enoate
InChI :InChI=1/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3
InChIKey :YXJSBTYPYXKWDB-UHFFFAOYAD
SMILES :CC(C)COC(=O)CCCCCCCCC=C
cas number :5421-27-2
(EINECS) number :226-538-8
fema number :4358
jecfa number :1634
molar refractivity :73.00 ± 0.3 cm3
parachor :640.0 ± 4.0 cm3
index of refraction :1.443 ± 0.02
surface tension :29.3 ± 3.0 dyne/cm
density :0.873 ± 0.06 g/cm3
polarizability :28.93 ± 0.5 10-24cm3
XlogP : 5.80
XlogP3 : 5.50
molecular weight : 240.3816200 (IUPAC)
formula :C15 H28 O2
BioActivity Analysis :72636
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :10-undecenoic acid 2-methylpropyl ester

organoleptics :
odor type :fatty
odor strength :medium
odor description :
at 100.00 %.  
fatty fruity

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86800 to 0.87300 @ 20.00 °C.
pounds per gallon - calc. : 7.231 to 7.273
refractive index :1.43800 to 1.44200 @ 20.00 °C.
boiling point : 264.00 to 266.00 °C. @ 760.00 mm Hg
vapor pressure :0.00100 mm/Hg @ 25.00 °C.
flash point : 258.00  °F.  TCC  ( 125.56 °C. )
logP (o/w) : 5.86

safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for isobutyl undecylenate usage levels up to :
  8.0000 % 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).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 23
 average usual ppmaverage maximum ppm
baked goods : 20.0000046.00000
beverages(nonalcoholic) : 0.500003.00000
beverages(alcoholic) : 2.0000010.00000
breakfast cereal : --
cheese : --
chewing gum : 0.10000-
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : 2.000003.00000
granulated sugar : --
gravies : --
hard candy : 7.0000020.00000
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 5.00000-
soups : --
sugar substitutes : --
sweet sauces : 3.00000-

safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 2-methylpropyl undec-10-enoate
(EINECS) number :226-538-8
chemidplus :005421272
EPA Substance Registry Services :5421-27-2
dtp/nci :6671

references :
 2-methylpropyl undec-10-enoate
jecfa number :1634
NIST Chemistry WebBook :5421272
pubchem :656463

other :
synonyms :
isobutyl 10-undecenoate
isobutyl undec-10-enoate
2-methylpropyl undec-10-enoate
10-undecenoic acid 2-methyl propyl ester

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetyl butyryl
 allyl cyclohexyl hexanoate
 benzyl octanoate
 coconut absolute
9-decenoic acid
 decyl propionate
3-heptanone
(E)-2-hepten-1-yl acetate
3-methyl-2-cyclopenten-1-one
3-(5-methyl-2-furyl) butanal
(Z)-3-octen-1-ol
 octyl heptanoate
 petal pyranone
gamma-undecalactone
 valeraldehyde diethyl acetal
isovaleraldehyde diethyl acetal

natural occurrence in :
not found in nature



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