2-methyl butyl 2-methyl butyrate
Suppliers  organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :2-methylbutyl 2-methylbutanoate
InChI :InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKey :PVYFCGRBIREQLL-UHFFFAOYAL
SMILES :CCC(C)COC(=O)C(C)CC
cas number :2445-78-5
% from :90.00% to 95.00%
(EINECS) number :219-497-2
fema number :3359
coe number :10773
jecfa number :212
fl. number :09.516
molar refractivity :50.06 ± 0.3 cm3
parachor :449.5 ± 4.0 cm3
index of refraction :1.420 ± 0.02
surface tension :26.6 ± 3.0 dyne/cm
density :0.870 ± 0.06 g/cm3
polarizability :19.84 ± 0.5 10-24cm3
XlogP : 3.00
molecular weight : 172.2646000
formula :C10 H20 O2
NMR Predictor :Predict
 
 
IUPAC name :2-methylbutyl 3-methylbutanoate
InChI :InChI=1/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey :CYGPPWVXOWCHJB-UHFFFAOYAG
SMILES :CCC(C)COC(=O)CC(C)C
cas number :2445-77-4
% from :5.00% to 10.00%
(EINECS) number :219-496-7
fema number :3506
coe number :10772
jecfa number :204
fl. number :09.531
molar refractivity :50.06 ± 0.3 cm3
parachor :449.5 ± 4.0 cm3
index of refraction :1.420 ± 0.02
surface tension :26.6 ± 3.0 dyne/cm
density :0.870 ± 0.06 g/cm3
polarizability :19.84 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 172.2646000
formula :C10 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Apple :2-Methylbutyl 2-methylbutyrate
Cargill - Alfrebro :2-METHYLBUTYL-D-2-METHYLBUTYRATE (EU NAT)
natural, Kosher
Grau Aromatics :METHYL-2-BUTYL-2-METHYLBUTYRATE
NI, Kosher
Inoue :2-METHYL BUTYL 2-METHYL BUTYRATE
Mane :2-methyl butyl 2-methyl butyrate
Penta :2-methyl butyl 2-methyl butyrate
Sigma-Aldrich-SAFC :2-Methylbutyl 2-methylbutyrate
≥90%, Kosher, FG
Odor:  apple
Sigma-Aldrich-SAFC :2-Methylbutyl 2-methylbutyrate
natural
Odor:  apple
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		sweet fruity ester berry green waxy apple
properties :
appearence :colorless to pale yellow clear liquid
assay : 90.00 to 100.00 %   
additional assay information :2-methylbutyl isovalerate 5% - 10%
Food Chemicals Codex Listed :No
specific gravity :0.84700 to 0.85600 @ 25.00 °C.
pounds per gallon - calc. : 7.048 to 7.123
refractive index :1.40100 to 1.42000 @ 20.00 °C.
boiling point : 70.00 to 72.00 °C. @ 11.00 mm Hg
boiling point : 184.00 to 187.00 °C. @ 760.00 mm Hg
flash point : 153.00  °F.  TCC  ( 67.22 °C. )
logP (o/w) : 3.53
safety :
most important hazard(s) :N - Dangerous for the environment.
  R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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)
 
recommendation for 2-methyl butyl 2-methyl butyrate usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for 2-methyl butyl 2-methyl butyrate usage levels up to :
  30.0000 ppm in the flavor.
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
WISER :UN 3082
 
WGK Germany :3
 
 
 
 2-methylbutyl 2-methylbutanoate
(EINECS) number :219-497-2
chemidplus :002445785
EPA Substance Registry Services :2445-78-5
 
 
 2-methylbutyl 3-methylbutanoate
(EINECS) number :219-496-7
chemidplus :002445774
EPA Substance Registry Services :2445-77-4
references :
 2-methylbutyl 2-methylbutanoate
fl. number :09.516
jecfa number :212
NIST Chemistry WebBook :3891878471
pubchem :160323
 2-methylbutyl 3-methylbutanoate
fl. number :09.531
jecfa number :204
NIST Chemistry WebBook :3172172428
pubchem :203858
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 hops butyrate
2-methyl butanoic acid 2-methyl butyl ester
2-methyl butyl 2-methyl butanoate
2-methyl butyl-2-methyl butyrate
2-methyl butyric acid 2-methyl butyl ester
2-methylbutyl 2-methylbutanoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl butyrate
 allyl cyclohexyl acetate
 allyl octanoate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
isoamyl benzoate
isoamyl hexanoate
isoamyl isobutyrate
3-benzyl-4-heptanone
 berry hexanoate
 blackberry thiophenone
 buchu mercaptan
 butyl hexanoate
isobutyl hexanoate
 butyl isobutyrate
 butyl isovalerate
 butyl valerate
 cherry pentenoate
 cinnamyl isovalerate
 cyclohexyl propionate
alpha-damascone
 decanal diethyl acetal
9-decenoic acid
 diethyl malonate
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-decenoate
 ethyl (E)-2-octenoate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 2-methyl butyrate
 ethyl 2-octenoate
 ethyl 3-hexenoate
 ethyl 3-oxohexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl levulinate
 ethyl methyl-para-tolyl glycidate
 furfuryl isovalerate
1-furfuryl pyrrole
 geranyl acetate
 grape butyrate
 green acetate
 heliotropyl isobutyrate
3-heptyl dihydro-5-methyl-2(3H)-furanone
 heptyl formate
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl formate
(E)-2-hexen-1-yl isovalerate
 hexyl 2-butenoate
 hexyl 2-furoate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl octanoate
 hexyl phenyl acetate
 hydroxycitronellal
 hydroxycitronellal dimethyl acetal
beta-ionone
beta-ionone epoxide
 jasmin cyclopentanol
 lily pentanal
 maltyl isobutyrate
 melon nonenoate
dextro,laevo-menthyl acetate
 methyl 2-methyl butyrate
 methyl 2-methyl valerate
 methyl butyl phenyl acetate
 methyl furfuryl disulfide
(E)-methyl geranate
2-methyl heptanoic acid
 methyl octanoate
2-methyl undecanal dimethyl acetal
4-methyl-2-penten-1-al
 nerolin fragarol
 neryl butyrate
(E,Z)-3,6-nonadien-1-yl acetate
3,6-nonadien-1-yl acetate
2-nonanol
(E)-2-nonen-1-ol
(Z)-3-nonen-1-ol
(Z)-6-nonen-1-ol
(E)-5-nonen-2-one
3-nonen-2-one
 octanol
(E)-2-octen-1-al
(E)-2-octen-1-yl butyrate
(E)-2-octen-4-ol
 osmanthus absolute
 phenethyl octanoate
 phenoxyethyl isobutyrate
 phenyl acetaldehyde ethylene glycol acetal
 pineapple heptadienone 10%
isopropenyl acetate
 propyl formate
 propyl hexanoate
 rose carboxylate
 styralyl butyrate
 tagete oil india
(E)-2-tetradecen-1-al
 thiogeraniol
 vanilla carboxylate
(odor and/or flavor) used in :
 apple
 banana
 berry
 grape
 melon watermelon muskmelon cantaloupe
 peach
 pineapple
 plum
 tutti frutti
natural occurrence in :
cocoa bean
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10%
hop
data pagepeppermint oil mongolia @ 0.07%



information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2009 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 08/05/2009