Results for:
Species: Coagulase negative staphylococci

Acetaldehyde

Mass-Spectra

Compound Details

Synonymous names
Acetaldehyde polymerized
Aceticaldehyde
Acetylaldehyde
acetaldehyde
acetaldehydes
Aceteldehyde
acetoaldehyde
Ethylaldehyde
Acetaldehyd
Acetaldehyde Natural
Acetaldeyde
Azetaldehyd
ethaldehyde
aldehyde
Aldehyde acetique
ethanone
IKHGUXGNUITLKF-UHFFFAOYSA-N
NATURAL ALDEFRESH
Oxidized polyvinyl alcohol
ACETALD
Acetaldehyde, analytical standard
Acetan
acetic aldehyde
Aldeide acetica
ethanal
QMHAIX@
Acetic ethanol
acetic hydride
ethyl aldehyde
Octowy aldehyd
ACETYL GROUP
an oxidized polyvinyl alcohol
1-oxapropylene
CH2CHO
CH3CHO
AC1Q2CBI
ACETALDEHYDE, ACS
Acetaldehyde 10%
Acetaldehyde (natural)
GO1N1ZPR3B
AC1L18NF
Acetaldehyd [German]
ACMC-20alvc
oxidised poly(vinyl alcohol)
Aldehyde acetique [French]
UNII-GO1N1ZPR3B
Aldeide acetica [Italian]
DSSTox_CID_2
ethan-1-one
GTPL6277
KSC377C9B
NSC7594
Octowy aldehyd [Polish]
UN1089
CTK2H7190
HMDB00990
HSDB 230
WLN: VH1
Acetaldehyde, >=99%, meets FCC analytical specification
BIDD:ER0621
CHEMBL170365
RL04862
Aldehyde C(2)
bmse000647
C00084
CCRIS 1396
LTBB001460
RCRA waste number U001
Acetaldehyde, >=99%, FCC
DTXSID5039224
LS-1654
NSC 7594
NSC-7594
OR034199
OR201197
OR211731
OR257146
OR337227
STL264249
UN 1089
A838317
Acetaldehyde, >=99%, FG
CHEBI:15343
CHEBI:16571
NCI-C56326
Acetaldehyde solution, 5 M in THF
AN-23835
DSSTox_GSID_39224
SC-16387
TRA0071966
Acetaldehyde, >=99%, FCC, stabilized
DSSTox_RID_79423
MFCD00006991
AI3-31167
RTR-024198
TR-024198
Acetaldehyde, natural, >=99%, FG
Acetaldehyde, ReagentPlus(R), 99%
AKOS000120180
Epitope ID:145667
I14-6219
RCRA waste no. U001
FEMA No. 2003
FT-0621719
FT-0621749
FT-0668352
75-07-0
Acetaldehyde solution, 40 wt. % in isopropanol
Acetaldehyde, ACS reagent, >=99.5%
I14-57914
Acetaldehyde, 98% 100ml
Tox21_202479
Acetaldehyde solution, 50 wt. % in ethanol
Acetaldehyde, SAJ first grade, >=90.0%
F2190-0651
I14-113209
CAS-75-07-0
Acetaldehyde [UN1089] [Flammable liquid]
MCULE-6800925955
NCGC00091753-01
NCGC00260028-01
EINECS 200-836-8
Acetaldehyde solution, 50 wt. % (triacetin)
Acetaldehyde solution, 40 wt. % in H2O
Acetaldehyde solution, natural, 50 wt. % in ethanol
Acetaldehyde [UN1089] [Flammable liquid]
4998-EP0930075A1
4998-EP1441224A2
4998-EP2269979A1
4998-EP2269988A2
4998-EP2269989A1
4998-EP2269992A1
4998-EP2270004A1
4998-EP2270005A1
4998-EP2270010A1
4998-EP2270011A1
4998-EP2270014A1
4998-EP2270113A1
4998-EP2270114A1
4998-EP2272491A1
4998-EP2272517A1
4998-EP2272813A2
4998-EP2272825A2
4998-EP2272826A1
4998-EP2272831A1
4998-EP2272832A1
4998-EP2272834A1
4998-EP2272839A1
4998-EP2272840A1
4998-EP2272843A1
4998-EP2272848A1
4998-EP2272935A1
4998-EP2272972A1
4998-EP2272973A1
4998-EP2275102A1
4998-EP2275105A1
4998-EP2275395A2
4998-EP2275404A1
4998-EP2275409A1
4998-EP2275411A2
4998-EP2275412A1
4998-EP2277848A1
4998-EP2277865A1
4998-EP2277872A1
4998-EP2277878A1
4998-EP2277880A1
4998-EP2280000A1
4998-EP2280002A1
4998-EP2280006A1
4998-EP2280007A1
4998-EP2280008A2
4998-EP2280012A2
4998-EP2281812A1
4998-EP2281824A1
4998-EP2284146A2
4998-EP2284147A2
4998-EP2284148A1
4998-EP2284157A1
4998-EP2284160A1
4998-EP2286812A1
4998-EP2286915A2
4998-EP2287147A2
4998-EP2287153A1
4998-EP2287158A1
4998-EP2287159A1
4998-EP2287165A2
4998-EP2287166A2
4998-EP2289868A1
4998-EP2289871A1
4998-EP2289882A1
4998-EP2289890A1
4998-EP2289893A1
4998-EP2289894A2
4998-EP2292227A2
4998-EP2292576A2
4998-EP2292586A2
4998-EP2292589A1
4998-EP2292593A2
4998-EP2292610A1
4998-EP2292620A2
4998-EP2295401A2
4998-EP2295407A1
4998-EP2295411A1
4998-EP2295414A1
4998-EP2295418A1
4998-EP2295426A1
4998-EP2295427A1
4998-EP2295433A2
4998-EP2295434A2
4998-EP2295435A1
4998-EP2295437A1
4998-EP2295439A1
4998-EP2298312A1
4998-EP2298734A2
4998-EP2298736A1
4998-EP2298744A2
4998-EP2298749A1
4998-EP2298757A2
4998-EP2298758A1
4998-EP2298759A1
4998-EP2298767A1
4998-EP2298770A1
4998-EP2298775A1
4998-EP2298778A1
4998-EP2298780A1
4998-EP2298783A1
4998-EP2299509A1
4998-EP2301544A1
4998-EP2301911A1
4998-EP2301912A2
4998-EP2301916A2
4998-EP2301927A1
4998-EP2301929A1
4998-EP2301930A1
4998-EP2301931A1
4998-EP2301933A1
4998-EP2301935A1
4998-EP2301940A1
4998-EP2302382A2
4998-EP2302383A2
4998-EP2305250A1
4998-EP2305627A1
4998-EP2305629A1
4998-EP2305633A1
4998-EP2305648A1
4998-EP2305652A2
4998-EP2305660A1
4998-EP2305664A1
4998-EP2305668A1
4998-EP2305672A1
4998-EP2305674A1
4998-EP2305677A1
4998-EP2305679A1
4998-EP2305682A1
4998-EP2305684A1
4998-EP2305685A1
4998-EP2305686A1
4998-EP2305687A1
4998-EP2305808A1
4998-EP2305825A1
4998-EP2308562A2
4998-EP2308833A2
4998-EP2308838A1
4998-EP2308840A1
4998-EP2308841A2
4998-EP2308844A2
4998-EP2308845A2
4998-EP2308846A2
4998-EP2308848A1
4998-EP2308850A1
4998-EP2308851A1
4998-EP2308852A1
4998-EP2308861A1
4998-EP2308867A2
4998-EP2308870A2
4998-EP2308872A1
4998-EP2308874A1
4998-EP2308879A1
4998-EP2308882A1
4998-EP2308883A1
4998-EP2308960A1
4998-EP2311796A1
4998-EP2311797A1
4998-EP2311798A1
4998-EP2311799A1
4998-EP2311801A1
4998-EP2311802A1
4998-EP2311803A1
4998-EP2311806A2
4998-EP2311808A1
4998-EP2311818A1
4998-EP2311820A1
4998-EP2311822A1
4998-EP2311827A1
4998-EP2311829A1
4998-EP2311830A1
4998-EP2311837A1
4998-EP2311841A1
4998-EP2311842A2
4998-EP2314295A1
4998-EP2314574A1
4998-EP2314576A1
4998-EP2314579A1
4998-EP2314587A1
4998-EP2316470A2
4998-EP2316824A1
4998-EP2316825A1
4998-EP2316826A1
4998-EP2316829A1
4998-EP2316831A1
4998-EP2316832A1
4998-EP2316833A1
4998-EP2316836A1
4998-EP2316974A1
4998-EP2371811A2
4998-EP2371814A1
4998-EP2372017A1
4998-EP2374454A1
4998-EP2374780A1
4998-EP2374781A1
4998-EP2374783A1
4998-EP2374788A1
4998-EP2377841A1
4998-EP2377844A2
4998-EP2380871A1
MolPort-001-783-184
Acetaldehyde solution, natural, 50 wt. % in ethanol, analytical standard
21553-EP2287165A2
21553-EP2314295A1
21553-EP2314574A1
26915-EP2280009A1
26915-EP2305662A1
26915-EP2308857A1
26915-EP2314583A1
37566-EP2277867A2
37566-EP2280003A2
37566-EP2281820A2
37566-EP2284157A1
37566-EP2286811A1
37566-EP2287159A1
37566-EP2292227A2
37566-EP2298746A1
37566-EP2298750A1
37566-EP2298754A1
37566-EP2298758A1
37566-EP2298759A1
37566-EP2298763A1
37566-EP2298778A1
37566-EP2305664A1
37566-EP2305682A1
37566-EP2308861A1
37566-EP2308879A1
37566-EP2311802A1
37566-EP2311803A1
37566-EP2311840A1
37566-EP2374783A1
37566-EP2377841A1
37566-EP2377842A1
37566-EP2380874A2
Acetaldehyde solution, natural, 50 wt. % ethanol, FG
108796-EP2277864A1
108796-EP2280002A1
108796-EP2298305A1
108796-EP2298769A1
170111-EP2275413A1
170111-EP2287156A1
Acetaldehyde, ReagentPlus(R), >=99.0% (GC)
InChI=1/C2H4O/c1-2-3/h2H,1H
BRD-K77914232-001-01-3
Acetaldehyde, puriss. p.a., anhydrous, >=99.5% (GC)
Microorganism:

Yes

IUPAC nameacetaldehyde
SMILESCC=O
InchiInChI=1S/C2H4O/c1-2-3/h2H,1H3
FormulaCH3CHO
PubChem ID177
Molweight44.053
LogP-0.38
Atoms7
Bonds6
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for acetaldehyde is 6.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetaldehyde 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 11 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 5.3 days(SRC). Acetaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 902 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (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) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci. Publ p. 125 (1984)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetaldehyde can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
902 mm Hg at 25 deg C;758 mm Hg at 20 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 125
MS-Links
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus Aureusn/aJia et al., 2010
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
FungiAmylostereumMadden 1968
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiCandida Tropicalisn/aBunge et al., 2008
FungiMuscodor Crispansn/aMitchell et al., 2010
Fungi Penicillium CamembertiLarsen 1999
Fungi Penicillium CaseifulvumLarsen 1999
FungiPleurotus Ostreatus DS284nawidespread in many temperate and subtropical forests throughout the world, saprobeCantore et al., 2015
FungiPuccinia Graminis Var. TriticiInhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiSaccharomyces CerevisiaeInhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma Sp.Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber BorchiinanaSplivallo and Ebeler 2015
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Oligospermumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusMüller Hinton brothGC-MS(HPwax)no
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEscherichia Colin/an/a
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
FungiAmylostereumno
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiCandida Tropicalisn/an/a
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
FungiPleurotus Ostreatus DS284MEASPME-GC
FungiPuccinia Graminis Var. Triticin/an/a
FungiSaccharomyces Cerevisiaen/an/a
FungiTrichoderma Sp.n/an/a
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS


Butanoic Acid

Mass-Spectra

Compound Details

Synonymous names
propanecarboxylate
Buttersaeure
Propanecarboxylic acid
butanate
butanoate
butyrate
FERIUCNNQQJTOY-UHFFFAOYSA-N
propylformic acid
1-propanecarboxylate
acide butanoique
acide butyrique
Ethyacetic Acid
ethylacetic acid
Kyselina maselna
butanoic acid
BUA
Butanic acid
butoic acid
butyric acid
BUTYRIC_ACID
Honey robber
NATURAL BUTYRIC ACID
1-propanecarboxylic acid
1ugp
3umq
AC1Q2UNL
ethyl acetic acid
Sodium n-butyrate
1-butanoate
1-butyrate
2-butanoate
Butyric acid, analytical standard
n-Butanoic acid
n-Butyric acid
Buttersaeure [German]
Butyrate, sodium salt
1-butanoic acid
AC1L18UM
1-Butyric acid
n-C3H7COOH
Nat. Butyric Acid
GTPL1059
Kyselina maselna [Czech]
ACMC-1C12J
Butyric acid (natural)
CHEMBL14227
NSC8415
TNFa + Sodium Butyrate
UN2820
40UIR9Q29H
B0754
BDBM26109
butanoic acid, 4
Butyric Acid (Normal)
C4:0
CTK0H6694
HMDB00039
HSDB 940
TNFa + NaBut
V2319
WLN: QV3
Butyric acid, >=99%
DB03568
LS-443
RL00334
bmse000402
C00246
CCRIS 6552
LTBB001653
UNII-40UIR9Q29H
ZINC895132
DTXSID8021515
FEMA Number 2221
LP066716
N-butyric acid, ethyl acetic acid
NSC 8415
NSC-8415
OR034221
OR199535
OR253313
STL169349
UN 2820
CHEBI:30772
DSSTox_CID_1515
PROPYL, 3-CARBOXY-
AN-42840
ANW-15867
BP-21420
CCG-35836
DSSTox_GSID_21515
KB-48536
NCIMech_000707
SC-11907
DSSTox_RID_76192
LMFA01010004
MFCD00002814
AI3-15306
RTR-001881
TR-001881
AKOS000118961
Butyric acid, >=99%, FG
W-108732
Bio1_000444
Bio1_000933
Bio1_001422
BRN 0906770
FEMA No. 2221
FT-0623295
FT-0686717
C4:0 (Lipid numbers)
CH3-[CH2]2-COOH
I14-10596
Z955123634
NCI60_001424
Tox21_202382
Tox21_300164
107-92-6
F2191-0094
1977-33-9
MCULE-4116382006
NCGC00247914-01
NCGC00247914-02
NCGC00253919-01
NCGC00259931-01
Butyric acid, 99% 100ml
CAS-107-92-6
EINECS 203-532-3
Butyric acid, SAJ special grade, >=99.5%
Butyric acid [UN2820] [Corrosive]
Butyric acid, natural, >=99%, FCC, FG
MolPort-001-769-669
24113-EP2272827A1
24113-EP2275401A1
24113-EP2281819A1
24113-EP2284146A2
24113-EP2284147A2
24113-EP2292611A1
24113-EP2292619A1
24113-EP2298763A1
24113-EP2298772A1
24113-EP2305633A1
24113-EP2305659A1
24113-EP2305808A1
24113-EP2308839A1
24113-EP2311810A1
24113-EP2311818A1
24113-EP2311825A1
24113-EP2311840A1
24113-EP2314590A1
24113-EP2380661A2
31560-EP2292597A1
31560-EP2295053A1
31560-EP2308858A1
31560-EP2311816A1
31560-EP2311817A1
81544-EP2275407A1
81544-EP2305687A1
81544-EP2305808A1
81544-EP2305825A1
Butyric acid [UN2820] [Corrosive]
butanoic acid, butanic acid, n-butyric acid, ethylacetic acid, propylformic acid, 1-propanecarboxylic acid
4-02-00-00779 (Beilstein Handbook Reference)
9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6
Microorganism:

Yes

IUPAC namebutanoic acid
SMILESCCCC(=O)O
InchiInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaCH3CH2CH2COOH
PubChem ID264
Molweight88.106
LogP0.92
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for n-butanoic acid is measured as 5.35X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-butanoic acid 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 64 days(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 471 days(SRC). A pKa of 4.82(3) indicates n-butanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). n-Butanoic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butanoic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65 mm Hg(5).
Literature: (1) Butler JAV, Ramchandani CN; The Solubility of Non-Electrolytes. Part 2. J Chem Soc pp. 1952-5 (1935) (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. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2 pp. 1325 (1986) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (5) Lide DR, ed; CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press (1995)
Soil Adsorption
The Koc of n-butanoic acid is estimated as 64(SRC), using a log Kow of 0.79(1) and a regression-derived equation(2). Experimental Koc values for n-butanoic acid on a clastic mud (3.5% organic carbon), a lateritic muddy sand (1.3% organic carbon), and a fine carbonate sand (0.17% organic carbon) were 19.1, 27.6, and 14.7, respectively(3). According to a classification scheme(4), these estimated and experimental Koc values suggest that n-butanoic acid is expected to have very high to high mobility in soil. The percent of n-butanoic acid sorbed to a kalonite or montmorillonite clay at 22 deg C was 14.0% and 19.9% after 48 hours, respectively, which increased to 31.4% and 24.2%, respectively, after 144 hours(5). In a field study in which 100 ppm n-butanoic acid was injected underground, the retardation, relative to the linear ground-water velocity, was calculated to be 3%(6). N-butanoic acid is listed as a compound displaying an L-type adsorption isotherm, indicating that specific binding sites may be involved(7). Experimental studies in indicate that adsorption of n-butanoic acid to moist soil is dominated by attractive forces between the compound and soil and not by hydrophobic interactions(8). The pKa of n-butanoic acid is 4.82(9), indicating that this compound will primarily exist in the anion in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(10).
Literature: (1) Sansone FJ et al; Geochim Cosmochim Acta 51: 1889-96 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Hemphill L et al; Proc 18th Indust Waste Conf 18: 204-17 (1964) (4) Sutton PA, Barker JF; Ground Water 23: 10-6 (1985) (5) Weber JB, Miller CT; Reactions and Movement of Organic Chemicals in Soils, SSSA Spec Publ No. 22: 305-33 (1989) (6) Ulrich H et al; Env Sci Tech 22: 37-41 (1988) (7) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2:pp. 1325 (1986) (8) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.65 mm Hg at 25 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 6-85
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Paracasei CIRM849naMajorero cheesePogačić et al., 2016
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStaphylococcus Sciuriinduced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Fungi Polysporus SulfureusHolighaus et al. 2015
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaClostridium Bifermentansclinical exudatesJulak et al. 2003
BacteriaClostridium Butyricumn/aWiggins et al., 1985
BacteriaClostridium Cadaverumn/aWiggins et al., 1985
BacteriaClostridium Fallaxn/aWiggins et al., 1985
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaClostridium Tertiumn/aWiggins et al., 1985
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 23726n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
FungiCandida Albicansclinical exudatesJulak et al. 2003
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Paracasei CIRM849curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaStaphylococcus Sciuri872 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.n/an/a
Fungi Polysporus Sulfureusno
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Butyricumn/an/a
BacteriaClostridium Cadaverumn/an/a
BacteriaClostridium Fallaxn/an/a
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaClostridium Tertiumn/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEscherichia ColiGCMS DSQno
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatumn/an/a
BacteriaFusobacterium Nucleatum ATCC 23726n/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheiin/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaStreptococcus DysgalactiaeGCMS DSQno
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)


Butan-2-one

Mass-Spectra

Compound Details

Synonymous names
Aethylmethylketon
Ethylmethylcetone
Ethylmethylketon
ethylmethylketone
Methylethylketone
Metiletilchetone
Metyloetyloketon
Methylpropanone
Metiletilcetona
methylacetone
Butanone
ethyl methylketone
ethylmathyl ketone
ethylmethyl ketone
methyl ethylketone
methyl-ethylketone
Methylethyl ketone
methylethyl-ketone
Oxobutane
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Butanon
Meetco
Methyl acetone
MEK
Ethyl methyl cetone
Ethyl methyl ketone
ethyl-methyl ketone
methyl ethyl cetone
METHYL ETHYL KETONE
methyl-ethyl ketone
methyl-ethyl-ketone
Metyl ethyl ketone
n-butanone
AC1L1MTM
Aethylmethylketon [German]
Ethylmethylcetone [French]
Metiletilcetona [Spanish]
Metiletilchetone [Italian]
Metyloetyloketon [Polish]
2-Butanone
2-Oxobutane
3-Butanone
Butanone 2
Ethylmethylketon [Dutch]
2-butanal
2-butanon
6PT9KLV9IO
C2H5COCH3
Ethyl- a -Chloropropionamide
ethyl(methyl) ketone
Ketone, ethyl methyl
Ketone, methyl ethyl
Methyl Ethyl Ketone Reagent Grade ACS
methyl(ethyl) ketone
2-Butanone, analytical standard
UNII-6PT9KLV9IO
2 -butanone
2- butanone
AC1Q2S03
AC1Q2S04
Acetone, methyl-
Butan-2-one
butane-2-one
Ethyl methyl ketone or methyl ethyl ketone
HSDB 99
KSC377S9D
CHEMBL15849
Methyl ethyl ketone, ACS reagent
UN1193
ASTM-D740
CTK2H7991
E0140
HMDB00474
Ethyl methyl cetone [French]
Methyl Ethyl Ketone, pharmaceutical secondary standard; traceable to USP
RP18311
2-Butanone, HPLC Grade
C02845
CCRIS 2051
RCRA waste number U159
ZINC901514
BBL011450
Butanone 2 [French]
DTXSID3021516
LS-1761
OR034250
OR129517
OR129518
OR192028
OR225680
OR280101
STL146562
UN 1193
ZB015288
A839534
CHEBI:28398
DSSTox_CID_1516
Methyl Ethyl Ketone - Mil Spec
AN-42129
BP-30009
CJ-04546
DSSTox_GSID_21516
BB_SC-6989
BUTYL, 3-OXO-
Caswell No. 569
DSSTox_RID_76193
LMFA12000043
Methyl ethyl ketone, United States Pharmacopeia (USP) Reference Standard
MFCD00011648
ZINC00901514
AI3-07540
KB-169162
RTR-025185
TR-025185
AKOS000118991
EPA Pesticide Chemical Code 044103
ghl.PD_Mitscher_leg0.417
I14-4164
RCRA waste no. U159
FEMA No. 2170
FT-0628728
FT-0634386
78-93-3
2-Butanone, technical grade, 99%
Tox21_200041
2-Butanone, LR, >=99%
CAS-78-93-3
PROPYL, 1-METHYL-2-OXO-
MCULE-8276670748
NCGC00090973-01
NCGC00090973-02
NCGC00257595-01
2-Butanone, 97% 1L
2-Butanone, ReagentPlus(R), >=99%
EINECS 201-159-0
2-Butanone, natural, >=99%, FG
AI3-07540 (USDA)
135311-02-3
2-Butanone, ACS reagent, >=99.0%
2-Butanone, AR, >=99.5%
2-Butanone, for HPLC, >=99.7%
2-Butanone, JIS special grade, >=99.0%
5793-EP2270114A1
5793-EP2280005A1
5793-EP2281817A1
5793-EP2289879A1
5793-EP2289884A1
5793-EP2289897A1
5793-EP2292601A1
5793-EP2292602A1
5793-EP2293650A1
5793-EP2298739A1
5793-EP2298746A1
5793-EP2298771A2
5793-EP2298772A1
5793-EP2301922A1
5793-EP2305658A1
5793-EP2305667A2
5793-EP2308839A1
5793-EP2371805A1
MolPort-001-783-785
2-Butanone, SAJ first grade, >=99.0%
15136-EP2270004A1
15136-EP2270114A1
15136-EP2272813A2
15136-EP2272817A1
15136-EP2272832A1
15136-EP2272841A1
15136-EP2275395A2
15136-EP2275401A1
15136-EP2277874A1
15136-EP2289879A1
15136-EP2289893A1
15136-EP2295407A1
15136-EP2295425A1
15136-EP2295426A1
15136-EP2295427A1
15136-EP2298735A1
15136-EP2298736A1
15136-EP2298761A1
15136-EP2305642A2
15136-EP2305652A2
15136-EP2305687A1
15136-EP2308864A1
15136-EP2308877A1
15136-EP2311830A1
15136-EP2314590A1
15136-EP2316832A1
15136-EP2316833A1
15136-EP2371808A1
15136-EP2371831A1
15136-EP2374454A1
15136-EP2377842A1
15249-EP2270000A1
15249-EP2281810A1
15249-EP2286811A1
15249-EP2289897A1
15249-EP2298735A1
15249-EP2305647A1
15249-EP2305688A1
15249-EP2311830A1
15249-EP2316832A1
15249-EP2316833A1
18726-EP2289879A1
18726-EP2314576A1
23079-EP2275424A1
23079-EP2311832A1
23079-EP2311833A1
23079-EP2314591A1
26070-EP2269986A1
26070-EP2269995A1
26070-EP2270000A1
26070-EP2270009A1
26070-EP2270113A1
26070-EP2272822A1
26070-EP2272827A1
26070-EP2272832A1
26070-EP2272849A1
26070-EP2272935A1
26070-EP2274983A1
26070-EP2275407A1
26070-EP2275411A2
26070-EP2275423A1
26070-EP2275469A1
26070-EP2277866A1
26070-EP2277878A1
26070-EP2281812A1
26070-EP2281821A1
26070-EP2284146A2
26070-EP2284147A2
26070-EP2284149A1
26070-EP2284165A1
26070-EP2284174A1
26070-EP2286811A1
26070-EP2287154A1
26070-EP2287940A1
26070-EP2289868A1
26070-EP2289879A1
26070-EP2289885A1
26070-EP2289965A1
26070-EP2292592A1
26070-EP2292593A2
26070-EP2292597A1
26070-EP2292609A1
26070-EP2295423A1
26070-EP2295430A2
26070-EP2295431A2
26070-EP2295438A1
26070-EP2298729A1
26070-EP2298753A1
26070-EP2298763A1
26070-EP2298767A1
26070-EP2298828A1
26070-EP2299326A1
26070-EP2301918A1
26070-EP2301920A1
26070-EP2301924A1
26070-EP2301983A1
26070-EP2302003A1
26070-EP2305636A1
26070-EP2305642A2
26070-EP2305649A1
26070-EP2305650A1
26070-EP2305667A2
26070-EP2305676A1
26070-EP2305685A1
26070-EP2305686A1
26070-EP2308510A1
26070-EP2308562A2
26070-EP2308828A2
26070-EP2308838A1
26070-EP2308857A1
26070-EP2308858A1
26070-EP2308865A1
26070-EP2308926A1
26070-EP2309564A1
26070-EP2309584A1
26070-EP2311801A1
26070-EP2311802A1
26070-EP2311803A1
26070-EP2311815A1
26070-EP2311816A1
26070-EP2311817A1
26070-EP2314558A1
26070-EP2314577A1
26070-EP2314587A1
26070-EP2371797A1
26070-EP2371798A1
26070-EP2371800A1
26070-EP2371804A1
26070-EP2371808A1
26070-EP2371811A2
26070-EP2371814A1
26070-EP2374533A1
26070-EP2374538A1
26070-EP2374895A1
26070-EP2377845A1
26070-EP2380568A1
26070-EP2380873A1
28325-EP2270000A1
28325-EP2270008A1
28325-EP2275102A1
28325-EP2275423A1
28325-EP2277877A1
28325-EP2289879A1
28325-EP2289885A1
28325-EP2289897A1
28325-EP2292593A2
28325-EP2292617A1
28325-EP2298768A1
28325-EP2307364A1
28325-EP2308861A1
28325-EP2308865A1
28325-EP2310373A1
28325-EP2311808A1
28325-EP2311829A1
28325-EP2311840A1
28325-EP2314577A1
28325-EP2371797A1
28325-EP2371798A1
28325-EP2371800A1
28325-EP2371804A1
28325-EP2371808A1
89669-EP2277868A1
89669-EP2277869A1
89669-EP2277870A1
89669-EP2281861A2
89669-EP2292608A1
89669-EP2305033A1
113739-EP2270000A1
113739-EP2272843A1
113739-EP2272849A1
113739-EP2281817A1
113739-EP2284169A1
113739-EP2287161A1
113739-EP2287162A1
113739-EP2289877A1
113739-EP2292618A1
113739-EP2295406A1
113739-EP2298772A1
138199-EP2292592A1
138199-EP2292595A1
2-Butanone, >=99.5%, FCC, FG
2-Butanone, puriss., >=99% (GC)
Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]
2-Butanone, HPLC grade, for HPLC, >=99.5%
Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]
InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H
2-Butanone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)
2-Butanone, 5000 mug/mL in methanol: water (9:1), analytical standard
2-Butanone, puriss., ACS reagent, reag. Ph. Eur., 99.5%
2-Butanone, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)
Microorganism:

Yes

IUPAC namebutan-2-one
SMILESCCC(=O)C
InchiInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
FormulaCH3COCH2CH3
PubChem ID6569
Molweight72.107
LogP0.81
Atoms13
Bonds12
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl ethyl ketone is 4.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that methyl ethyl ketone 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 18 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 8.2 days(SRC). Methyl ethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl ethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 90.6 mm Hg(3). The volatilization half-life of methyl ethyl ketone from silt and sandy loams was measured as 4.9 days(4).
Literature: (1) Ji C, Evans EM; Environ Toxicol Chem 26(2): 231-236 (2007) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995) (4) Anderson TA et al; J Environ Qual 20: 420-24 (1991)
Soil Adsorption
Measured Koc values of 29 and 34 were obtained for methyl ethyl ketone in a silt loam and sandy loam soil respectively(1). A measured Koc value of 3.55 has also been reported(2). According to a classification scheme(3), these Koc values suggest that methyl ethyl ketone is expected to have very high mobility in soil(SRC).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-58 (1992) (2) ATSDR; Toxicological Profile for 2-Butanone. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (1992). Available from, as of Dec 8, 2014: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
90.6 mm Hg at 25 deg CAlarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Cereus YMF3·00019nanaSu et al., 2016
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBrevibacterium Epidermidis YMF3·00155nanaSu et al., 2016
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. CremorisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. LactisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Sakei CIRM467TnaSake starterPogačić et al., 2016
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaProteus Penneri YMF3·00016nanaSu et al., 2016
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusmilk of cowsHettinga et al 2010
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
FungiCandida Tropicalisn/aBunge et al., 2008
FungiMuscodor Crispansn/aMitchell et al., 2010
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPhoma Sp.n/aStrobel et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaMycobacterium Bovisn/aMCNerney et al., 2017
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaCyanobacteriaAs part of a multicomponent odour it is also an attractant for the freshwater nematode Bursilla monhystera.Schulz and Dickschat, 2007
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Cereus YMF3·00019LB mediumSPME-GC/MSNo
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBrevibacterium Epidermidis YMF3·00155LB mediumSPME-GC/MSNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEscherichia Colimilk samplesGC-MS(BPX-5)no
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. CremorisMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. LactisMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Sakei CIRM467Tcurd-based broth mediumGC/MSYes
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaProteus Penneri YMF3·00016LB mediumSPME-GC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaSalmonella Enterican/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusGCMS DSQno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
FungiCandida Tropicalisn/an/a
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
FungiPaecilomyces Variotii BainDG18GC/MS
FungiPenicillium Commune PittDG18GC/MS
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Uncinatumn/aSPME-GC-MS
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaCyanobacterian/an/a
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


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


3-methylbutanal

Mass-Spectra

Compound Details

Synonymous names
Isovalerylaldehyde
ISOVALERALDEHYDE
Aldehyde isovalerianique
beta-Methylbutyraldehyde
Isoamylaldehyde
Isopentaldehyde
ISOVALERALDEHYDE,TECH
Isopentanal
Isovaleral
Isovaleraldehyde, analytical standard
Isovaleric aldehyde
beta-Methylbutanal
Iso-Valeraldehyde
YGHRJJRRZDOVPD-UHFFFAOYSA-N
3-Methylbutylaldehyde
3-Methylbutyraldehyde
b-Methylbutanal
Isoamyl aldehyde
Methyl butanal
3-Methylbutanal
3-Methyl butyraldehyde
3-methyl-Butyraldehyde
AC1L1XLJ
ACMC-1ATPF
Aldehyde isovalerianique [French]
.beta.-Methylbutanal
3-methyl butanal
3-Methyl-Butanal
AC1Q1P7B
iso-C4H9CHO
Isovaleraldehyde, 97%
3-Methylbutyraldehyde (natural)
2-Methylbutanal-4
Butanal, methyl-
KSC270C4R
CHEMBL18360
CTK1H0148
HMDB06478
HSDB 628
I0192
Z4917
Butyraldehyde, 3-methyl-
RP18454
3-Methyl-1-butanal
3-Methylbutan-1-al
C07329
CCRIS 2945
Isovaleraldehyde, >=97%, FG
ZINC896832
AK130482
BBL027631
DTXSID1021619
LS-2913
MP-2148
NSC404119
OR000198
OR111347
OR290748
STL146355
WLN: VH1Y1&1
Butanal, 3-methyl-
CHEBI:16638
DSSTox_CID_1619
69931RWI96
AN-21530
ANW-33143
CJ-04498
DSSTox_GSID_21619
EBD2211673
KB-77969
SC-27291
TRA0100272
BB_NC-2289
BDBM50028832
DSSTox_RID_76239
Isovaleraldehyde, natural, >=95%, FG
MFCD00007014
ZINC00896832
AI3-16106
NSC 404119
NSC-404119
RTR-030709
TR-030709
UNII-69931RWI96
AKOS000118930
I14-2596
J-512894
BRN 0773692
FEMA No. 2692
FT-0627530
1-Butanal, 3-methyl-
Tox21_200891
590-86-3
F2190-0631
NCGC00248867-01
NCGC00258445-01
CAS-590-86-3
EINECS 209-691-5
6398-EP2374783A1
6398-EP2377841A1
6398-EP2380871A1
MolPort-001-787-528
ISOVALERALDEHYDE, B.P.91-93<144>
4-01-00-03291 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H
Microorganism:

Yes

IUPAC name3-methylbutanal
SMILESCC(C)CC=O
InchiInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Formula(CH3)2CHCH2CHO
PubChem ID11552
Molweight86.134
LogP1.05
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for 3-methylbutanal is estimated as 4.0X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 50 mm Hg(1), and water solubility, 1.4X10+4 mg/L(2). This Henry's Law constant indicates that 3-methylbutanal is expected to volatilize rapidly 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 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 4 days(SRC). 3-Methylbutanal's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 3-methylbutanal from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Clayton GD, Clayton FE; Patty's Industrial Hygiene and Toxicology Volume III 2nd ed 3A: The Work Environment NY,NY: John Wiley Sons p. 2638 (1985) (2) Falbe J, Lappe P; in Ullmann's Encycl Indust Chem 5th ed. Gerhartz W, ed Deerfield Beach, FL: VCH Publishers A1: 321-52 (1985) (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 3-methylbutanal is estimated as 23(SRC), using a water solubility of 1.4X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-methylbutanal is expected to have very high mobility in soil.
Literature: (1) Falbe J, Lappe P; in Ullmann's Encycl Indust Chem 5th ed. Gerhartz W, ed Deerfield Beach, FL: VCH Publishers A1: 321-52 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
50 mm Hg at approx 25 deg CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2638
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaStaphylococcus Aureusmilk of cowsHettinga et al 2010
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
FungiTuber AestivumBurgundy regionMolinier et al., 2015
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaStaphylococcus Aureusn/aJia et al., 2010
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.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
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Magnatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Oligospermumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Miesentericum March et al., 2006
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
Fungi Aspergillus Sp.Jelen and Grabarkiewicz-Szczesna 2006
Fungi Fusarium Sp.Jelen and Grabarkiewicz-Szczesna 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEscherichia ColiGCMS DSQno
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaStaphylococcus AureusGCMS DSQno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
FungiTuber AestivumHS-SPME/GC-MS Yes
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri865 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.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
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Uncinatumn/aSPME-GC-MS
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumPressure balanced head-space sampling and GC/TOF-MSNo
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
Fungi Aspergillus Sp.no
Fungi Fusarium Sp.no