Results for:
PubChem ID: 6590

2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dimethylacetate
Isobuttersaeure
Isobutyricacid
alpha-Methylpropanoate
alpha-Methylpropionate
Isobutanoate
Dimethylacetic acid
Isobutyrate
Isopropylformic acid
Kyselina isomaselna
methylpropionic acid
a-Methylpropanoate
a-Methylpropionate
alpha-Methylpropanoic acid
alpha-Methylpropionic acid
KQNPFQTWMSNSAP-UHFFFAOYSA-N
2-Methylpropionsaeure
Isobutanoic acid
ISOBUTYRIC ACID
isopropyl carboxylic acid
a-Methylpropanoic acid
a-Methylpropionic acid
NATURAL ISOBUTYRIC ACID
alpha-isobutyric acid
ALQ
ISB
iso-Butyrate
2-Propanecarboxylic acid
i-butyrate
Isobutyric acid, analytical standard
Nat.Isobutyric Acid
1iup
2-Methylpropanoic acid
2-Methylpropionic acid
AC1L1MVA
AC1Q5RPW
Iso-butyric acid
i-Butyric acid
.alpha.-Methylpropanoic acid
.alpha.-Methylpropionic acid
iso-C3H7COOH
2-methyl propanoic acid
2-methyl-propanoic acid
2-METHYL-PROPIONIC ACID
Kyselina isomaselna [Czech]
AC1Q1O87
Cenex RP b2
GTPL1060
Isobutyric acid (natural)
K400
KSC489M7N
Tenox EBP 2
Tenox IBP 2
Tenox IBP-2
2,2-dimethylacetic acid
Acetic acid, dimethyl-
UN2529
CTK3I9676
HMDB01873
I0103
2-Methyl Propionic Acic, Natural
ACMC-209ph0
CHEMBL108778
DB02531
Isobutyric acid, 99%
Methylpropanoic acid, 2-
NSC62780
Propanoic acid,2-methyl-
RP18490
WLN: QVY1&1
8LL210O1U0
bmse000439
C02632
HSDB 5228
ZINC901420
BBL011415
DTXSID4021636
Isobutyric acid, certified reference material, TraceCERT(R)
LS-2857
OR034208
OR249586
OR281996
OR342159
STL146521
Tenox IBP-2 Grain Pr
UN 2529
CHEBI:16135
DSSTox_CID_1636
UNII-8LL210O1U0
AN-23989
ANW-37282
Caswell No. 503AA
DSSTox_GSID_21636
KB-77935
NSC 62780
NSC-62780
Propanoic acid, 2-methyl-
Propionic acid, 2-methyl-
SC-23341
BB_SC-6843
DSSTox_RID_76250
LMFA01020071
MFCD00002658
AI3-24260
RTR-032122
Tenox IBP-2 Grain Pr.
TR-032122
AKOS000118733
EPA Pesticide Chemical Code 101502
BRN 0635770
FEMA No. 2222
FT-0625068
79-31-2
I14-10607
Z955123672
ETHYL, 1-CARBOXY-1-METHYL-
Tox21_201207
F2191-0099
PROPOXY, 2-METHYL-1-OXO-
CAS-79-31-2
Isobutyric acid, >=99%, FCC, FG
2597-39-9
MCULE-7783770647
NCGC00248957-01
NCGC00258759-01
EINECS 201-195-7
Isobutyric acid [UN2529] [Flammable liquid]
Isobutyric acid, natural, >=99%, FCC, FG
MolPort-001-783-185
996-30-5 (hydrochloride salt)
11047-EP2269610A2
11047-EP2270003A1
11047-EP2272841A1
11047-EP2275401A1
11047-EP2277848A1
11047-EP2289510A1
11047-EP2295055A2
11047-EP2298763A1
11047-EP2298772A1
11047-EP2308839A1
11047-EP2308858A1
11047-EP2311453A1
11047-EP2311816A1
11047-EP2311817A1
11047-EP2311822A1
11047-EP2316457A1
11047-EP2316458A1
11047-EP2316825A1
11047-EP2316826A1
11047-EP2316827A1
11047-EP2316828A1
11047-EP2371803A1
11047-EP2374538A1
11047-EP2374787A1
11047-EP2377843A1
88696-EP2287158A1
88696-EP2289876A1
88696-EP2295411A1
88696-EP2298777A2
88696-EP2305825A1
Isobutyric acid [UN2529] [Flammable liquid]
533-90-4 (calcium salt)
19455-20-0 (potassium salt)
22228-82-6 (ammonium salt)
Isobutyric acid, puriss. p.a., >=99.5%
4-02-00-00843 (Beilstein Handbook Reference)
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
Microorganism:

Yes

IUPAC name2-methylpropanoic acid
SMILESCC(C)C(=O)O
InchiInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Formula(CH3)2CHCOOH
PubChem ID6590
Molweight88.106
LogP1.02
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.84(1) indicates isobutyric acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature: (1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.81 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides Fragilisclinical exudatesJulak et al. 2003
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaClostridium Bifermentansclinical exudatesJulak et al. 2003
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
Fungi Muscodor AlbusEzra et al. 2004
Fungi Penicillium SppEzra et al. 2004
Fungi Polysporus SulfureusEzra et al. 2004
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiMuscodor Crispansn/aMitchell et al., 2010
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaBacteroides Fragilisn/an/a
BacteriaVeillonella Spp.n/an/a
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
FungiBoletus Variegatusn/an/a
Fungi Muscodor Albusno
Fungi Penicillium Sppno
Fungi Polysporus Sulfureusno
BacteriaStaphylococcus Xylosusn/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS