Results for:
PubChem ID: 7909

4-methylpentan-2-one

Mass-Spectra

Compound Details

Synonymous names
isobutylmethylketone
methylisobutylketone
Metilisobutilchetone
Metyloizobutyloketon
Methylisobutylketon
Isopropylacetone
iso-butylmethylketone
isobutylmethyl ketone
methyl isobutylketone
methyl-isobutylketone
methylisobutyl ketone
Isobutyl-methylketon
Isohexanone
Isopropyl acetone
NTIZESTWPVYFNL-UHFFFAOYSA-N
Hexone
Hexon
Isobutyl methyl ketone
methyl iso-butylketone
METHYL ISOBUTYL KETONE
methyl-isobutyl ketone
Methyl-isobutyl-cetone
MIBe
MIBK
methyl-iso-butylketon
Metilisobutilchetone [Italian]
Metyloizobutyloketon [Polish]
MIe
MIK
Shell mibk
AC1L1PTX
Methylisobutylketon(DUTCH, GERMAN)
2-Methylpropyl methyl ketone
Ketone, isobutyl methyl
METHYL ISO-BUTYL KETONE
ethyl iso-butyl ketone
Methyl I-butyl ketone
Methyl Isobutyl Ketone Reagent Grade ACS
Methylpentan-2-one
AC1Q1P3V
Isobutyl-methylketon [Czech]
4-methyl-2pentanone
Methylisobutylketon [Dutch, German]
U5T7B88CNP
iso-C4H9COCH3
KSC493I1J
Hexon [Czech]
Methyl-isobutyl-cetone [French]
NSC5712
SCHEMBL15458
UN1245
UNII-U5T7B88CNP
2-Methyl-4-oxopentane
4-Methyl-2-oxopentane
CTK3J3414
HMDB02939
HSDB 148
M0389
Methyl isobutyl ketone [USAN]
Methyl Isobutyl Ketone, pharmaceutical secondary standard; traceable to USP
2-Methyl-4-pentanal
2-Methyl-4-pentanone
4-Methyl-2-pentanon
4-Methyl-2-pentanone
4-Methylpentan-2-one
4-Metilpentan-2-one
CHEMBL285323
LS-453
Methyl isobutyl ketone (NF)
ACMC-1C282
C19263
CCRIS 2052
D04989
Rcra waste number U161
DTXSID5021889
FEMA Number 2731
Jsp000704
NSC 5712
NSC-5712
OR000265
OR111647
OR111648
SBB060384
UN 1245
4-Methyl-2-pentanone, analytical standard
A801806
CHEBI:82344
DSSTox_CID_1889
Methyl isobutyl ketone, United States Pharmacopeia (USP) Reference Standard
ZINC1482107
2-Pentanone,4-methyl-
4-methyl- 2-pentanone
4-Methyl-pentan-2-on
4-Methyl-pentan-2-one
AN-42853
ANW-15892
BP-13453
Caswell No. 574AA
CJ-05088
CJ-23645
DSSTox_GSID_21889
KB-72711
Methyl-2-pentanon,4-
SC-65434
SCHEMBL13341539
TRA0072750
DSSTox_RID_76387
LMFA12000033
MFCD00008938
ZINC01482107
AI3-01229
RTR-001906
ST51046575
TR-001906
4-Methyl-2-pentanone, HPLC Grade
AKOS000118793
EPA Pesticide Chemical Code 044105
I14-4094
J-515799
Q-200495
RCRA waste no. U161
2-Pentanone, 4-methyl-
4-Methyl-2-pentanone (natural)
BRN 0605399
FEMA No. 2731
FT-0628744
4-Metilpentan-2-one [Italian]
2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE
4-Methyl-2-pentanon [Czech]
4-Methyl-2-pentanone, >=99%
Tox21_201108
108-10-1
F1908-0087
WLN: 1Y1 & 1V1
MCULE-2172909634
NCGC00091475-01
NCGC00091475-02
NCGC00258660-01
CAS-108-10-1
EINECS 203-550-1
4-Methyl-pentan-2-on(DUTCH, GERMAN)
4-Methyl-2-pentanone, technical grade, 95%
4-Methyl-2-pentanone, >=99%, FCC
4-Methyl-2-pentanone, AR, >=99%
4-Methyl-2-pentanone, LR, >=99%
Methyl isobutyl ketone [UN1245] [Flammable liquid]
5792-EP2270114A1
5792-EP2280005A1
5792-EP2289884A1
5792-EP2289897A1
5792-EP2292624A1
5792-EP2314558A1
7726-EP2272848A1
7726-EP2275423A1
7726-EP2289897A1
7726-EP2371797A1
MolPort-001-789-273
4-Methyl-pentan-2-on [Dutch, German]
26733-EP2269986A1
26733-EP2270009A1
26733-EP2272822A1
26733-EP2272827A1
26733-EP2274983A1
26733-EP2275407A1
26733-EP2280009A1
26733-EP2281812A1
26733-EP2281821A1
26733-EP2287154A1
26733-EP2289868A1
26733-EP2292597A1
26733-EP2295423A1
26733-EP2295430A2
26733-EP2295431A2
26733-EP2295438A1
26733-EP2298755A1
26733-EP2298763A1
26733-EP2299326A1
26733-EP2301924A1
26733-EP2302003A1
26733-EP2305254A1
26733-EP2305649A1
26733-EP2305650A1
26733-EP2308838A1
26733-EP2308857A1
26733-EP2309584A1
26733-EP2314577A1
26733-EP2314583A1
26733-EP2371797A1
26733-EP2371798A1
26733-EP2371800A1
26733-EP2371804A1
26733-EP2377845A1
26733-EP2380568A1
26733-EP2380873A1
28326-EP2314577A1
78042-EP2272846A1
78042-EP2275422A1
78042-EP2277868A1
78042-EP2277869A1
78042-EP2277870A1
78042-EP2292608A1
78042-EP2298076A1
78042-EP2298077A1
78042-EP2301353A1
78042-EP2305031A1
78042-EP2305033A1
78042-EP2305034A1
78042-EP2305035A1
78042-EP2308866A1
78042-EP2374791A1
4-Methyl-2-pentanone, suitable for atomic absorption spectrometry, >=99.5%
Methyl isobutyl ketone [UN1245] [Flammable liquid]
128154-EP2269986A1
128154-EP2295423A1
4-Methyl-2-pentanone, ACS reagent, >=98.5%
4-Methyl-2-pentanone, for HPLC, >=99.5%
4-Methyl-2-pentanone, JIS special grade, >=99.5%
4-Methyl-2-pentanone, SAJ first grade, >=99.0%
Methyl isobutyl ketone, p.a., ACS reagent, 98.5%
4-01-00-03305 (Beilstein Handbook Reference)
4-Methyl-2-pentanone, ACS, 98.5% min. 500ml
4-Methyl-2-pentanone, puriss. p.a., ACS reagent, >=99.0% (GC)
4-Methyl-2-pentanone, puriss., ACS reagent, reag. Ph. Eur., 99.0%
InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H
Microorganism:

Yes

IUPAC name4-methylpentan-2-one
SMILESCC(C)CC(=O)C
InchiInChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O
PubChem ID7909
Molweight100.161
LogP1.54
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl isobutyl ketone is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 19.9 mm Hg(1), and water solubility, 19,000 mg/L (2). This Henry's Law constant indicates that methyl isobutyl 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 9 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 6 days(SRC). Methyl isobutyl ketone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl isobutyl ketone from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY,NY: Hemisphere Pub Corp (1989) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility Ver 5. Univ Ariz Tucson AR (1992) (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 isobutyl ketone is estimated as 120(SRC), using a log Kow of 1.31(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl isobutyl ketone is expected to have 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. 24 (1995) (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)
Vapor Pressure
PressureReference
19.9 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaActinomycetes Spp.n/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS