Results for:
PubChem ID: 7909

4-methylpentan-2-one

Mass-Spectra

Compound Details

Synonymous names
4-Methyl-2-pentanone
METHYL ISOBUTYL KETONE
4-Methylpentan-2-one
108-10-1
Isopropylacetone
Isobutyl methyl ketone
MIBK
Hexone
2-Pentanone, 4-methyl-
4-Methyl-2-oxopentane
Methylisobutylketon
Isohexanone
2-Methyl-4-pentanone
Shell mibk
Metilisobutilchetone
Metyloizobutyloketon
Hexon
Isobutyl-methylketon
2-Methylpropyl methyl ketone
Isopropyl acetone
Methyl-isobutyl-cetone
4-Methyl-2-pentanon
4-Metilpentan-2-one
Ketone, isobutyl methyl
4-Methyl-pentan-2-on
Caswell No. 574AA
4-Methyl-pentan-2-one
FEMA No. 2731
FEMA Number 2731
methylisobutylketone
Rcra waste number U161
NSC 5712
METHYL ISO-BUTYL KETONE
CCRIS 2052
HSDB 148
4-Methyl-2-pentanone (natural)
UNII-U5T7B88CNP
EINECS 203-550-1
U5T7B88CNP
EPA Pesticide Chemical Code 044105
methyl isobutylketone
BRN 0605399
2-Methyl-4-pentanal
Methyl I-butyl ketone
ethyl iso-butyl ketone
AI3-01229
NSC-5712
MFCD00008938
Methyl isobutyl ketone [NF]
DTXSID5021889
CHEBI:82344
EC 203-550-1
4-01-00-03305 (Beilstein Handbook Reference)
Hexon [Czech]
Methyl isobutyl ketone (NF)
MIK
methylisobutyl ketone
4-Methyl-2-pentanone, >=99%
METHYLISOBUTYLKETONE (USP-RS)
METHYLISOBUTYLKETONE [USP-RS]
METHYL ISOBUTYL KETONE (IARC)
METHYL ISOBUTYL KETONE [IARC]
METHYL ISOBUTYL KETONE (MART.)
METHYL ISOBUTYL KETONE [MART.]
METHYL ISOBUTYL KETONE (USP-RS)
METHYL ISOBUTYL KETONE [USP-RS]
Isobutyl-methylketon [Czech]
Metyloizobutyloketon [Polish]
isobutylmethyl ketone
Metilisobutilchetone [Italian]
4-Methyl-2-pentanon [Czech]
Methyl-isobutyl-cetone [French]
4-Metilpentan-2-one [Italian]
4-methyl 2-pentanone
Methylisobutylketon [Dutch, German]
UN1245
RCRA waste no. U161
4-Methyl-pentan-2-on [Dutch, German]
methylisobutyketone
isobutylmethylketone
methylisobutlyketone
i-BuCOMe
methylisobutyl keton
methylisobutyl-keton
Methylpentan-2-one
iso-butylmethylketone
methyl-isobutylketone
4-methyl-2pentanone
methy isobutyl ketone
methyl isobutyl keton
methyl iso-butylketone
methyl-iso-butylketone
methyl-isobutyl ketone
4-methylpentane-2-one
iso-C4H9COCH3
Methyl-2-pentanon,4-
4-methyl- 2-pentanone
MIBK [INCI]
methyl 2-methylpropyl ketone
SCHEMBL15458
ISOPROPYLACETONE [MI]
4-Methyl-2-pentanone(MIBK)
CHEMBL285323
DTXCID701889
SCHEMBL13341539
NSC5712
Methyl isobutyl ketone, ACS grade
AMY11098
4-Methyl-2-pentanone, HPLC Grade
Methylisobutylketon(DUTCH, GERMAN)
Tox21_201108
WLN: 1Y1 & 1V1
4-METHYL-2-PENTANONE [FCC]
LMFA12000033
METHYL ISOBUTYL KETONE [HSDB]
4-METHYL-2-PENTANONE [FHFI]
AKOS000118793
4-Methyl-2-pentanone, AR, >=99%
4-Methyl-2-pentanone, LR, >=99%
MCULE-2172909634
UN 1245
4-Methyl-2-pentanone, >=99%, FCC
NCGC00091475-01
NCGC00091475-02
NCGC00258660-01
4-Methyl-pentan-2-on(DUTCH, GERMAN)
BP-13453
CAS-108-10-1
4-Methyl-2-pentanone, analytical standard
>99.5%(GC)
M0389
NS00009293
4-Methyl-2-pentanone, technical grade, 95%
4-Methyl-2-pentanone, for HPLC, >=99.5%
C19263
D04989
4-Methyl-2-pentanone, ACS reagent, >=98.5%
A801806
Q418104
4-Methyl-2-pentanone, SAJ first grade, >=99.0%
J-515799
Methyl isobutyl ketone, p.a., ACS reagent, 98.5%
Q-200495
2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE
4-Methyl-2-pentanone, JIS special grade, >=99.5%
ISOBUTYL METHYL KETONE (METHYL ISOBUTYL KETONE)
Methyl isobutyl ketone [UN1245] [Flammable liquid]
F1908-0087
InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H
4-Methyl-2-pentanone, puriss. p.a., ACS reagent, >=99.0% (GC)
4-Methyl-2-pentanone, puriss., ACS reagent, reag. Ph. Eur., 99.0%
4-Methyl-2-pentanone, suitable for atomic absorption spectrometry, >=99.5%
ALFA-[(PHENYLMETHOXY)CARBONYL]OXY-1-PIPERIDINEACETICACIDMETHYLESTER
Methyl isobutyl ketone, United States Pharmacopeia (USP) Reference Standard
Methyl Isobutyl Ketone, Pharmaceutical Secondary Standard; Certified Reference Material
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
Molweight100.16
LogP1.3
Atoms7
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID82344
Supernatural-IDSN0254771

mVOC Specific Details

Boiling Point
DegreeReference
115.7 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaPseudomonas Aeruginosastimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBacillus Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBrevibacillus Agristimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaAneurinibacillus Aneurinilyticusstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaSerratia Liquefaciensstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Palleronianaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPantoea Vagansstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPseudomonas AeruginosaLeibnitz 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
EukaryotaFusarium OxysporumNAMoisan et al. 2021
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaLitoreibacter Sp.isolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaBurkholderia Ambifarian/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al. 2013
ProkaryotaThermoactinomyces VulgarisnasoilWilkins 1996
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaPseudomonas AeruginosaLB mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaSPME/GC-MSno
ProkaryotaBacillus Sp.LB mediaSPME/GC-MSno
ProkaryotaBrevibacillus AgriLB mediaSPME/GC-MSno
ProkaryotaAneurinibacillus AneurinilyticusLB mediaSPME/GC-MSno
ProkaryotaSerratia LiquefaciensLB mediaSPME/GC-MSno
ProkaryotaPseudomonas PalleronianaLB mediaSPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaPantoea VagansLB mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesM+S (Murashige and Skoog) mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
EukaryotaFusarium Oxysporum1/5th PDA mediumGC-MSno
ProkaryotaStaphylococcus AureusLB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaLitoreibacter Sp.marine broth agarOSSA/GC-MSno
ProkaryotaBurkholderia AmbifariaLuria-Bertani medium, Malt Extractn/ano
ProkaryotaThermoactinomyces VulgarisNutrient agar CM3GC/MSno
ProkaryotaActinomycetes Sp.n/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas Segetistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno