Results for:
PubChem ID: 11251

3-methylbutan-2-one

Mass-Spectra

Compound Details

Synonymous names
isopropylmethylketone
methylisopropylketone
Methylbutanone
methylisopropyl ketone
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
Isopropyl methyl ketone
isopropyl-methyl ketone
Methyl isopropyl ketone
methyl-isopropyl ketone
MIPK
3-Methylbutanone
2-Acetylpropane
AC1L1WYB
Ketone, isopropyl methyl
Methylbutanone (Related)
Methyl butanone-2
V8DP6THY5O
2-Acetyl propane
AC1Q1O1O
Methylbutanone (VAN)
UNII-Y4Y2BRI5UL component SYBYTAAJFKOIEJ-UHFFFAOYSA-N
ACMC-1AM5U
UNII-V8DP6THY5O
iso-C3H7COCH3
KSC271M7L
NSC9379
UN2397
CTK1H1675
M0173
2-Methyl-3-butanone
2-Methyl-3-oxobutane
2-Methylbutan-3-one
3-methyl-2 butanone
3-METHYL-2-BUTANONE
3-Methylbutan-2-one
3-methylbutane-2-one
RP18451
3-methyl 2-butanal
HSDB 7915
LTBB002997
3-Methyl-2-butanone;Methyl-isopropyl ketone
CHEMBL3183920
DTXSID0022062
NSC 9379
NSC-9379
OR034253
OR111649
OR274988
UN 2397
WLN: 1Y1&V1
3-Methyl-2-butanone, analytical standard
A831026
DSSTox_CID_2062
ZINC1699949
2-methyl-butan-3-one
3-methyl-butan-2-one
AN-23705
ANW-32500
BP-20359
Caswell No. 555A
CJ-06659
CJ-28651
DSSTox_GSID_22062
KB-70949
LS-46827
SC-18478
TRA0073101
DSSTox_RID_76478
LMFA12000024
MFCD00008919
ZINC01699949
AI3-24194
DB-003933
RTR-019801
TR-019801
AKOS000119454
EPA Pesticide Chemical Code 044104
I14-0277
J-512893
2-Butanone, 3-methyl-
FT-0616059
FT-0659813
2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE
Tox21_201720
Tox21_302856
563-80-4
F1908-0070
3-Methyl-2-butanone, 99%
MCULE-5982732938
NCGC00249104-01
NCGC00256399-01
NCGC00259269-01
CAS-563-80-4
EINECS 209-264-3
52325-52-7
PROPYL, 1,1-DIMETHYL-2-OXO-
MolPort-001-768-912
94036-EP2374454A1
133917-EP2269986A1
133917-EP2275407A1
133917-EP2281821A1
133917-EP2295430A2
133917-EP2295431A2
152546-EP2289897A1
3-Methyl-2-butanone, 98% 250ml
3-Methylbutan-2-one [UN2397] [Flammable liquid]
3-Methylbutan-2-one [UN2397] [Flammable liquid]
3-Methyl-2-butanone, puriss., >=98.5% (GC)
InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H
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
Molweight86.134
LogP1.35
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Alcohol Ketone

mVOC Specific Details

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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
Fungi Aspergillus VersicolorSunesson et al. 1995
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium BrevicompactumSchleibinger et al.,2005
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
Fungi Aspergillus Versicolorno
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
BacteriaActinomycetes Spp.n/an/a