Results for:
PubChem ID: 8051

Heptan-2-one

Mass-Spectra

Compound Details

Synonymous names
methylpentylketone
Butylacetone
2-heptanone_GurudeebanSatyavani
CATSNJVOTSVZJV-UHFFFAOYSA-N
Heptanone
Butyl acetone
HTX
Methyl pentyl ketone
Pentyl methyl ketone
1-Methylhexanal
Amyl methyl ketone
Amyl-methyl-cetone
Methyl amyl ketone
Methyl-amyl-cetone
Methyl-n-amylketone
2-Ketoheptane
2-Oxoheptane
2-heptanal
2-HEPTANONE
6-oxoheptyl
ACMC-1CMSN
heptanone-2
Ketone, methyl pentyl
Methyl n-pentyl ketone
n-Pentyl methyl ketone
AC1L1Q5I
Methyl n-amyl ketone
n-Amyl methyl ketone
2-Heptanone, analytical standard
Heptan-2-one
KSC175M3T
Methyl n-Amyl Ketone Reagent Grade
7785AF
CHEMBL18893
Ketone C-7
NSC7313
SCHEMBL29364
UN1110
CTK0H5639
HMDB03671
Nat. 2-Heptanone
Amyl-methyl-cetone [French]
Methyl Amyl Ketone (Fragrance Grade)
Methyl-amyl-cetone [French]
n-C5H11COCH3
RL00436
2-Heptanone (natural)
2-Heptanone(Methyl Amyl Ketone)
89VVP1B008
C08380
CCRIS 8809
CHEBI:5672
HSDB 1122
WLN: 5V1
2-OXOHEPTAN-3-YL
BBL011381
DTXSID5021916
FEMA Number 2544
Jsp000804
LP084116
LP100158
LP100159
LS-2784
NSC 7313
NSC-7313
OR034045
SBB061125
SCHEMBL1122991
STL146482
UN 1110
A802193
DSSTox_CID_1916
UNII-89VVP1B008
ZINC1531087
2-Heptanone, 98%
2-Heptanone, 99%
AN-22605
ANW-16152
CJ-05231
CJ-24088
DSSTox_GSID_21916
KB-68767
SC-19092
ACN-S002378
BB_SC-6722
BDBM50028842
DSSTox_RID_76400
LMFA12000004
MFCD00009513
ZINC01531087
AI3-01230
RTR-002152
ST51047182
TR-002152
AKOS000120708
I14-5855
J-509557
BRN 1699063
FEMA No. 2544
FT-0612484
TRA-0205300
Tox21_202164
Tox21_302935
110-43-0
MCULE-6017828463
NCGC00249180-01
NCGC00256611-01
NCGC00259713-01
CAS-110-43-0
EINECS 203-767-1
29299-43-2
2-Heptanone, natural, 98%, FG
2-Heptanone, >=98%, FCC, FG
2-Heptanone, 99% 100ml
MolPort-001-759-309
26073-EP2281810A1
26073-EP2289965A1
26073-EP2314558A1
n-Amyl methyl ketone [UN1110] [Flammable liquid]
n-Amyl methyl ketone [UN1110] [Flammable liquid]
4-01-00-03318 (Beilstein Handbook Reference)
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H
Microorganism:

Yes

IUPAC nameheptan-2-one
SMILESCCCCCC(=O)C
InchiInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
FormulaC7H14O
PubChem ID8051
Molweight114.188
LogP2.14
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
An experimental Henry's Law constant of 1.69X10-4 atm cu m/mole at 25 deg C(1) indicates that 2-heptanone is expected to volatilize rapidly 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 4.8 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)(2) is estimated as 6 days(SRC). 2-Heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.86 mm Hg(3).
Literature: (1) Shiu WY, Mackay, D; J Chem Eng Data 42: 27-30 (1997) (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 4th ed. NY: Wiley Interscience (1986)
Soil Adsorption
The Koc of 2-heptonone is estimated as 280(SRC), using a log Kow of 1.98(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-heptanone is expected to have moderate 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. 35 (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
3.85 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 453-72 (1975)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBurkholderia Ambifaria LMG 19182n/arhizosphereGroenhagen et al., 2013
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Chlororaphis 450growth supressive effect on Agrobacterium tumefaciens C58 and Synechococcus sp. PCC 7942Rhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 94naspoiled meatPopova et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aHung et al., 2013
FungiTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al., 2015
FungiTuber IndicumT. 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
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus Aureusmilk samplesGC-MS(BPX-5)no
BacteriaBacillus Amyloliquefaciens UCMB5113naGC/MSNo
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaCyanobacterian/an/a
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaPhormidium Sp.n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiCeratocystis Sp.n/an/a
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiGanoderma LucidumnaGC/MSNo
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Sp.n/an/a
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiThielaviopsis Basicolan/an/a
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiTuber AestivumnaSPME-GC/MSNo
FungiTuber IndicumYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS