amyl 2-methyl butyrate
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IUPAC name :pentyl 2-methylbutanoate
InChI :InChI=1/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3
InChIKey :RHNBXPIJLXBHMF-UHFFFAOYAX
SMILES :CCCCCOC(=O)C(C)CC
cas number :68039-26-9
(EINECS) number :268-244-2
coe number :10875
fl. number :09.679
molar refractivity :50.11 ± 0.3 cm3
parachor :452.1 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :27.4 ± 3.0 dyne/cm
density :0.872 ± 0.06 g/cm3
polarizability :19.86 ± 0.5 10-24cm3
XlogP : 3.30
XlogP3-AA : 3.30
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified

Suppliers :
Grau Aromatics :AMYL-2-METHYLBUTYRATE
NI, Kosher
Inoue :AMYL 2-METHYL BUTYRATE

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
apple fruity

properties :
appearence :colorless clear liquid
assay : 99.00 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 :1.41200 to 1.41600 @ 20.00 °C.
boiling point : 194.00 to 195.00 °C. @ 760.00 mm Hg
flash point : 156.00  °F.  TCC  ( 68.89 °C. )
logP (o/w) : 3.71

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) :2.30 (μg/capita/day)
 
recommendation for amyl 2-methyl butyrate usage levels up to :
  5.0000 % 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) : 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
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) : --
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
 
 
 
 pentyl 2-methylbutanoate
(EINECS) number :268-244-2
chemidplus :068039269
EPA Substance Registry Services :68039-26-9

references :
 pentyl 2-methylbutanoate
fl. number :09.679
NIST Chemistry WebBook :1253021421
pubchem :684260

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2-methyl butanoic acid pentyl ester
 pentyl 2-methyl butanoate
 pentyl 2-methyl butyrate
 pentyl 2-methylbutanoate
 pentyl methyl butyrate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl heptanoate
 allyl propionate
 amyl isobutyrate
 amyl isovalerate
isoamyl valerate
 apple ketal
 benzyl isovalerate
 benzyl propionate
 butyl heptanoate
 butyl isovalerate
isobutyl isovalerate
 cyclohexyl butyrate
 cyclohexyl isovalerate
(E)-alpha-damascone
(Z)-alpha-damascone
alpha-damascone
gamma-damascone
3-decen-2-one
 diethyl 1-malate
 ethyl (E,Z)-2,4-decadienoate
 ethyl 2-methyl butyrate
 ethyl 3-methyl valerate
 ethyl decanoate
 ethyl isovalerate
 ethyl methyl mercaptopropionate
 ethyl valerate
 fruity ketal
 galbanum ketone
 geranyl isovalerate
 geranyl methyl ethyl acetate
 heptyl 2-methyl butyrate
 hexanal diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl 2-methyl butyrate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 marine formate
 methyl butyrate
 methyl citronellate
 methyl isovalerate
 methyl valerate
 nonyl isovalerate
(E)-2-penten-1-al
 pineapple heptadienone 10%
 propyl heptanoate
isopropyl isobutyrate
 propyl isovalerate
isopropyl isovalerate
 propyl tiglate

(odor and/or flavor) used in :
 apple
 fruit

natural occurrence in :
data pagehyptis spicigera lam. oil mali @ trace-0.10%



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