Results for:
PubChem ID: 7351

2-methylpropyl 2-methylpropanoate

Mass-Spectra

Compound Details

Synonymous names
Isobutylisobutyrate
Isobutylester kyseliny isomaselne
Isobutyl isobutanoate
2-methylpropylisobutyrate
Isobutyl isobutyrate
RXGUIWHIADMCFC-UHFFFAOYSA-N
Isobutyl Isobutyrate Reagent Grade
Isobutyric acid isobutyl
Isobutyl 2-methylpropanoate
2-METHYLPROPYL ISOBUTYRATE
Isobutyric Acid Isobutyl Ester
AC1L1OKA
2-Methylpropyl 2-methylpropanoate
Isobutylester kyseliny isomaselne [Czech]
2-Methylpropyl 2-methylpropionate
Isobutyl isobutyrate (natural)
Isobutyric acid, isobutyl ester
iso-butyl iso-butyrate
AC1Q62SL
Isobutyl isobutyrate, >=98%
Isobutyl ester of 2-methylpropanoic acid
Isobutyl isobutyrate, >=97%
KSC486S2D
UN2528
NSC6538
SCHEMBL41548
CTK3I6921
I0316
EBD37433
Isobutyl isobutyrate, United States Pharmacopeia (USP) Reference Standard
RL06097
ZINC391110
Isobutyl isobutyrate, natural, >=97%
HSDB 5311
Y495J99R5D
SBB061112
OR381855
OR001002
UN 2528
NSC-6538
NSC 6538
ZB011952
DTXSID6026612
FEMA Number 2189
CHEMBL3188433
2-Methyl-1-propyl 2-methylpropanoate
UNII-Y495J99R5D
ACMC-209s95
DSSTox_CID_6612
ANW-40887
AN-24466
DSSTox_GSID_26612
CJ-03470
LS-84403
DSSTox_RID_78163
ZINC00391110
MFCD00008916
LMFA07010566
ACN-S002415
AI3-06122
TR-033122
KB-173823
RTR-033122
ST50823923
AKOS015837515
I14-5875
BRN 1701355
FEMA No. 2189
FT-0627346
97-85-8
Isobutyl isobutyrate, 98% 250ml
Tox21_201573
CAS-97-85-8
Propanoic acid, 2-methyl-, 2-methylpropyl ester
Isobutyl isobutyrate [UN2528] [Flammable liquid]
NCGC00259122-01
NCGC00249072-01
MCULE-3562975466
EINECS 202-612-5
Isobutyl isobutyrate [UN2528] [Flammable liquid]
MolPort-001-785-832
WLN: 1Y1 & VO1Y1 & 1
4-02-00-00847 (Beilstein Handbook Reference)
WE(3:0(2Me)/3:0(2Me))
InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H
Microorganism:

Yes

IUPAC name2-methylpropyl 2-methylpropanoate
SMILESCC(C)COC(=O)C(C)C
InchiInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
FormulaC8H16O2
PubChem ID7351
Molweight144.214
LogP2.41
Atoms26
Bonds25
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters

mVOC Specific Details

Volatilization
Based upon a water solubility of 1000 mg/L(1) and a vapor pressure of 4.33 mm Hg at 25 deg C(2), the Henry's Law constant for 2-methylpropyl isobutyrate can be estimated to be 8.22X10-4 atm cu m/mole; a Henry's Law constant of this magnitude indicates that volatilization from environmental waters is important, but may not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 4.8 hours(3,SRC). The volatilization half-life from a model environmental pond (2 meters deep) can be estimated to be about 3 days(4,SRC). 2-Methylpropyl isobutyrate has a relatively high vapor pressure(2) which suggests that evaporation from dry surfaces will occur(SRC).
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Park Ridge NJ: Noyes Data Corp p. 815 (1991) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation NY: Hemisphere Pub Corp (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc pp. 15-15 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Based upon a water solubility of 1000 mg/L at 20 deg C(1), the Koc for 2-methylpropyl isobutyrate can be estimated to be 98 from a linear regression-derived equation(2,SRC). This Koc estimation indicates high soil mobility(3).
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Park Ridge NJ: Noyes Data Corp p. 815 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
4.33 mm Hg at 25 deg C.Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation NY: Hemisphere Pub Corp (1989)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Melanosporumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiPenicillium Roqueforti (IBT 16404)n/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen, 2003
FungiMuscodor CrispansWild pineapple plant, Ananas ananassoidesMitchell et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiPenicillium Roqueforti (IBT 16404) wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibres
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MSYes