Results for:
PubChem ID: 11251

3-methylbutan-2-one

Mass-Spectra

Compound Details

Synonymous names
3-METHYL-2-BUTANONE
563-80-4
3-Methylbutan-2-one
Methyl isopropyl ketone
Isopropyl methyl ketone
2-Acetylpropane
2-Butanone, 3-methyl-
Methyl butanone-2
MIPK
3-Methylbutanone
Ketone, isopropyl methyl
2-Methyl-3-butanone
methylisopropylketone
NSC 9379
3-methyl-butan-2-one
V8DP6THY5O
DTXSID0022062
NSC-9379
MFCD00008919
2-Acetyl propane
3-Methyl-2-butanone, 99%
DTXCID802062
Methylbutanone (VAN)
Caswell No. 555A
CAS-563-80-4
methylisopropyl ketone
methyl-isopropyl ketone
EINECS 209-264-3
UNII-V8DP6THY5O
UN2397
EPA Pesticide Chemical Code 044104
Methylbutanone
AI3-24194
HSDB 7915
isopropylmethylketone
methyl isopropylketone
3-methyl 2-butanal
3-methyl 2-butanone
3-methyl-2 butanone
2-Methylbutan-3-one
3-methylbutane-2-one
isopropyl-methyl ketone
iso-C3H7COCH3
2-methyl-butan-3-one
Isobutyl-1-methyl ketone
EC 209-264-3
CHEMBL3183920
METHYL-2-BUTANONE, 3-
WLN: 1Y1&V1
NSC9379
CHEBI:179699
AMY11021
BCP21603
Tox21_201720
Tox21_302856
LMFA12000024
METHYL ISOPROPYL KETONE [MI]
AKOS000119454
MCULE-5982732938
UN 2397
NCGC00249104-01
NCGC00256399-01
NCGC00259269-01
3-Methyl-2-butanone, analytical standard
BP-20359
DB-003933
3-Methyl-2-butanone Methyl-isopropyl ketone
M0173
NS00006188
EN300-20390
E80427
Isopropyl methyl ketone;Methyl isopropyl ketone
3-Methyl-2-butanone, puriss., >=98.5% (GC)
A831026
J-512893
Q2747560
2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE
3-Methylbutan-2-one [UN2397] [Flammable liquid]
InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H
F1908-0070
Microorganism:

Yes

IUPAC name3-methylbutan-2-one
SMILESCC(C)C(=O)C
InchiInChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
FormulaC5H10O
PubChem ID11251
Molweight86.13
LogP0.8
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID179699
Supernatural-IDSN0358440

mVOC Specific Details

Boiling Point
DegreeReference
94.33 °C peer reviewed
Volatilization
The Henry's Law constant for methyl isopropyl ketone is estimated as 1.13X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 52.2 mm Hg(1), and water solubility, 5.24X10+4 mg/L(2). This Henry's Law constant indicates that methyl isopropyl ketone is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5.8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.9 days(SRC). Methyl isopropyl ketone's (estimated) Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl isopropyl ketone from dry soil surfaces may exist(SRC) based upon a vapor pressure of 52.2 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Washington, DC: Taylor & Francis (1989) (2) Yalkowsky SH, He Y; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p.165 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of methyl isopropyl ketone is estimated as 38(SRC), using a log Kow of 0.84(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl isopropyl ketone is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Feb 15, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
52.5 mm Hg at 25 deg C (extrapolated)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
EukaryotaChaetomium Globosumwild strainsSchleibinger et al. 2005
EukaryotaEurotium Amstelodamiwild strainsSchleibinger et al. 2005
EukaryotaPenicillium Brevicompactumwild strainsSchleibinger et al. 2005
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
EukaryotaAspergillus VersicolorNASunesson et al. 1995
ProkaryotaSaccharomonospora ViridisnasoilWilkins 1996
ProkaryotaThermoactinomyces VulgarisnasoilWilkins 1996
EukaryotaAspergillus Versicolornadamp indoor environments, food productsSunesson et al. 1995
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
EukaryotaChaetomium Globosumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaEurotium Amstelodamiingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaPenicillium Brevicompactumingrain (woodchip)SIM/GCMS / Tenaxno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusBHI media, LB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
EukaryotaAspergillus Versicolorno
ProkaryotaSaccharomonospora ViridisNutrient agar CM3GC/MSno
ProkaryotaThermoactinomyces VulgarisNutrient agar CM3GC/MSno
EukaryotaAspergillus VersicolorDG18GC/MSno
ProkaryotaActinomycetes Sp.n/an/ano