butyl decanoate
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IUPAC name :butyl decanoate
InChI :InChI=1/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3
InChIKey :ZRNCNTSXSYXHOW-UHFFFAOYAF
SMILES :CCCCCCCCCC(=O)OCCCC
cas number :30673-36-0
(EINECS) number :250-280-5
beilstein number :1769651
coe number :10530
fl. number :09.327
molar refractivity :68.68 ± 0.3 cm3
parachor :613.8 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.867 ± 0.06 g/cm3
polarizability :27.22 ± 0.5 10-24cm3
XlogP : 5.80
XlogP3-AA : 5.40
molecular weight : 228.3709200 (IUPAC)
formula :C14 H28 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :unspecified
Suppliers :
Inoue :BUTYL DECANOATE
Penta :butyl decanoate
Pfaltz & Bauer :Butyl Caprate
99%
Sigma-Aldrich-Aldrich :Butyl decanoate
purum, ≥98.0% (GC)
TCI AMERICA :Butyl Decanoate
>98.0%(GC)
organoleptics :
odor description :
whiskey
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85800 to 0.86400 @ 25.00 °C.
pounds per gallon - calc. : 7.139 to 7.189
refractive index :1.42700 to 1.43300 @ 20.00 °C.
boiling point : 274.00 to 275.00 °C. @ 760.00 mm Hg
vapor pressure :0.00526 mm/Hg @ 25.00 °C.
flash point : 248.00  °F.  TCC  ( 120.00 °C. )
logP (o/w) : 5.78
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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :6.70 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
 
 
 
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
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 butyl decanoate
(EINECS) number :250-280-5
chemidplus :030673360
EPA Substance Registry Services :30673-36-0
references :
 butyl decanoate
fl. number :09.327
NIST Chemistry WebBook :2217484023
pubchem :177058
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 butyl caprate
 decanoic acid butyl ester
soluble in :
 alcohol
 water, 0.363 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl nonanoate
isoamyl acetoacetate
isoamyl alcohol
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
 chamomile oil
 cognac oil green
 cognac oil white
 decyl propionate
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dimethyl anthranilate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl cyclopentenolone
 ethyl formate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
 ethyl undecanoate
2-ethyl-4-butanol
 farnesyl acetone
 geranyl acetoacetate
 heptanal
4-heptanone
 hexanal diethyl acetal
2-hexanol
(Z)-3-hexen-1-yl butyrate
(E)-2-hexen-1-yl valerate
 hexyl isobutyrate
 hexyl phenyl acetate
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
2-methyl-1-butanol
4-methyl-2-penten-1-al
 opoponax oil
 opoponax resinoid
 orange oil bitter
2-pentanone
 phenethyl senecioate
 propionaldehyde
 propyl heptanoate
 rose oil
 rum ether
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
(odor and/or flavor) used in :
 cognac
 whiskey
 wine
natural occurrence in :
orange - up to 5 mg/kg



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