Results for:
PubChem ID: 7895

Pentan-2-one

Mass-Spectra

Compound Details

Synonymous names
Metylopropyloketon
Ethylacetone
Methylpropyl ketone
Pentanone
XNLICIUVMPYHGG-UHFFFAOYSA-N
Ethyl acetone
METHYL PROPYL KETONE
Methyl-propyl-cetone
Propyl methyl ketone
Metylopropyloketon [Polish]
AC1L1PSR
AC1Q2UJA
2-pentanal
2-Pentanone
Methyl Propyl Ketone FCC
pentanone-2
3bh3
Methyl n-propyl ketone
n-propyl methyl ketone
AC1Q5CH9
UNII-Y4Y2BRI5UL component XNLICIUVMPYHGG-UHFFFAOYSA-N
2-Pentanone, analytical standard
KSC176A8R
Pentan-2-on
PENTAN-2-ONE
ACMC-1C29M
CHEMBL45345
n-C3H7COCH3
NSC5350
UN1249
CTK0H6088
HSDB 158
Methyl-propyl-cetone [French]
P0060
4-methyl-2-butanone
LS-442
RP18455
2-Pentanone (natural)
C01949
LTBB001864
WLN: 3V1
ZINC901192
DTXSID0021888
FEMA Number 2842
LP124906
NSC 5350
NSC-5350
OR034164
OR133565
OR133566
OR251179
UN 1249
ZB015252
A801775
CHEBI:16472
DSSTox_CID_1888
2-Pentanone, 90%
AN-42836
ANW-15861
CJ-04530
DSSTox_GSID_21888
I97392I10V
SC-22796
TRA0046903
DSSTox_RID_76386
LMFA12000003
MFCD00009400
ZINC00901192
AI3-32118
KB-174028
RTR-001876
TR-001876
UNII-I97392I10V
AKOS000121554
I11-0032
BRN 0506058
FEMA No. 2842
FT-0613263
2-Pentanone, reagent grade, >=90%
Tox21_201670
Tox21_303016
107-87-9
F0001-0145
MCULE-7174095676
NCGC00249095-01
NCGC00256617-01
NCGC00259219-01
2-Pentanone, ultrapure grade, >=99.5%
CAS-107-87-9
EINECS 203-528-1
2-Pentanone, 99% 25g
2-Pentanone, >=98%, FCC, FG
2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation
Methyl propyl ketone [UN1249] [Flammable liquid]
MolPort-001-783-786
2-Pentanone, for HPLC, 99.5%
92819-EP2269986A1
92819-EP2287154A1
92819-EP2289879A1
92819-EP2305649A1
161716-EP2287158A1
Methyl propyl ketone [UN1249] [Flammable liquid]
4-01-00-03271 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H
Microorganism:

Yes

IUPAC namepentan-2-one
SMILESCCCC(=O)C
InchiInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
FormulaCH3(CH2)2COCH3
PubChem ID7895
Molweight86.134
LogP1.25
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-pentanone is 8.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-pentanone is expected to volatilize from water surfaces(2). 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)(2) is estimated as 12 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)(2) is estimated as 6.6 days(SRC). 2-Pentanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(3).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 22-30 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed. NY, NY: Wiley Interscience (1985)
Soil Adsorption
The Koc of 2-pentanone is estimated as 75(SRC), using a log Kow of 0.91(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pentanone is expected to have high mobility in soil(SRC).
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) 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
35.4 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
FungiAspergillus Nigern/aMeruva et al., 2004
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
Fungi Fusarium GraminearumBusko et al. 2014
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichoderma VirideHung et al., 2013
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
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
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens UCMB5113TSA/LBAGC/MSNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiAspergillus NigerTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus OrnatusTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
Fungi Fusarium Graminearumno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPencillium ChrysogenumTobacco products.Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar2Tenax TA / TDGC-MSyes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber MelanosporumYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
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
BacteriaEscherichia Colimilk samplesGC-MS(BPX-5)no