isobutyl decanoate
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IUPAC name :2-methylpropyl decanoate
InChI :InChI=1/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3
InChIKey :AXTPGRJJIGEOOY-UHFFFAOYAH
SMILES :CCCCCCCCCC(=O)OCC(C)C
cas number :30673-38-2
(EINECS) number :250-281-0
coe number :10707
fl. number :09.587
molar refractivity :68.64 ± 0.3 cm3
parachor :611.2 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.866 ± 0.06 g/cm3
polarizability :27.21 ± 0.5 10-24cm3
XlogP : 5.60
XlogP3-AA : 5.50
molecular weight : 228.3709200 (IUPAC)
formula :C14 H28 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Fleurchem :isobutyl caprate
natural
Inoue :isoBUTYL DECANOATE
Mane :isobutyl caprate
Penta :isobutyl decanoate
TCI AMERICA :isobutyl decanoate
>98.0%(GC)

organoleptics :
odor type :fermented
odor strength :medium
odor description :
at 100.00 %.  
oily sweet brandy apricot cognac

properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85200 to 0.86900 @ 25.00 °C.
pounds per gallon - calc. : 7.089 to 7.231
refractive index :1.42400 to 1.43100 @ 20.00 °C.
boiling point : 265.00 to 268.00 °C. @ 760.00 mm Hg
flash point : 239.00  °F.  TCC  ( 115.00 °C. )
logP (o/w) : 5.84

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
 
recommendation for isobutyl decanoate usage levels up to :
  8.0000 % 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.
 average usage mg/kgmaximum usage mg/kg
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) : 10.0000050.00000
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 references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 2-methylpropyl decanoate
(EINECS) number :250-281-0
chemidplus :030673382
EPA Substance Registry Services :30673-38-2

references :
 2-methylpropyl decanoate
fl. number :09.587
NIST Chemistry WebBook :2517530121
pubchem :698238

other :
synonyms :
isobutyl caprate
 decanoic acid 2-methyl propyl ester
 decanoic acid isobutyl ester
2-methyl propyl decanoate
2-methylpropyl decanoate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl cyclohexyl valerate
 allyl nonanoate
 allyl octanoate
 allyl propionate
isoamyl acetoacetate
isoamyl alcohol
isoamyl butyrate
 amyl furoate
 amyl isobutyrate
isoamyl isobutyrate
isoamyl laurate
isoamyl nonanoate
 amyl octanoate
isoamyl octanoate
 amyl propionate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 apricot isobutyrate
 benzaldehyde dimethyl acetal
 benzyl butyrate
 benzyl heptanoate
 benzyl hexanoate
 benzyl isobutyrate
 butyl acetoacetate
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
 butyl decanoate
 butyl decylenate
 butyl formate
 butyl hexanoate
 butyl lactate
 butyl laevo-lactate
 butyl nonanoate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 citronellyl formate
 cognac oil green
 cognac oil white
beta-homocyclocitral
3-decanone
(Z)-4-decen-1-ol
 decen-1-yl cyclopentanone
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dihydroactinidolide
 diisoamyl thiomalate
 dimethyl anthranilate
alpha,alpha-dimethyl benzyl isobutyrate
(E,E)-2,4-dodecadien-1-ol
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl chrysanthemate
 ethyl cyclopentenolone
 ethyl decanoate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
 ethyl palmitate
 ethyl undecylenate
2-ethyl-4-butanol
 farnesyl acetone
 fig crotonate
 fruity cyclopentanone
1-furfuryl pyrrole
2-furyl pentyl ketone
 geranyl acetoacetate
 geranyl isobutyrate
 heptanal
 heptyl acetate
 heptyl isobutyrate
 heptyl propionate
2-hexanol
(Z)-3-hexen-1-yl butyrate
 hexyl 2-methyl butyrate
 hexyl isobutyrate
 hexyl nonanoate
 hexyl phenyl acetate
 jasmin lactone
 linalyl isovalerate
 linalyl valerate
 methyl 2-undecynoate
 methyl butyl phenyl acetate
 methyl citronellate
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
 methyl thiol isovalerate
 methyl undecanoate
2-methyl-1-butanol
 musk nonane
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octyl 2-methyl butyrate
 octyl butyrate
 opoponax oil
 opoponax resinoid
 peach cyclopentanone
2-pentanone
 petal pyranone
 phenethyl heptanoate
 phenethyl isovalerate
 phenethyl senecioate
1-phenyl propyl butyrate
2-phenyl propyl butyrate
3-phenyl propyl cinnamate
 phytyl acetate
 propionaldehyde
 propyl alcohol
 propyl butyrate
 propyl heptanoate
 propyl phenyl acetate
 rose oil
 rum ether
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tetrahydrofurfuryl butyrate
(E,Z,Z)-2,4,7-tridecatrien-1-al
(E)-2-tridecen-1-yl acetate
gamma-undecalactone
2-undecanone
 valeraldehyde

(odor and/or flavor) used in :
 fruit
 tropical
 wine

natural occurrence in :
not found in nature



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