Results for:
Species: Tuber oligospermum

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


Propan-2-one

Mass-Spectra

Compound Details

Synonymous names
Dimethylformaldehyde
dimethylcetone
dimethylketone
Dimethyl formaldehyde
Dimethylketal
Dimethylketon
methylketone
isopropanal
CSCPPACGZOOCGX-UHFFFAOYSA-N
Propanon
propanone
Sasetone
Aceton
acetone
Acetone, Spectrophotometric Grade
Azeton
beta-Ketopropane
Chevron acetone
Citronellidene Acetone; Baccartol
Dimethyl ketone
Pyroacetic acid
Pyroacetic ether
2propanone
b-Ketopropane
Dimethylketone, Pyroacetic acid
Ketone propane
Methyl ketone
methyl-ketone
Acetone HP
Acetone HPLC grade
Acetone, analytical standard
Acetone, Environmental Grade
Acetone, Semiconductor Grade
d-acetone
Acetone Reagent Grade ACS
Ketone, dimethyl
2-propanal
2-propanone
Acetone, technical grade
ACETONE, ACS
ACETONE, HPLC
AC1L18NO
Acetone, ACS reagent
Acetone, HPLC Grade
Acetone, suitable for determination of dioxins
.beta.-Ketopropane
Acetone (natural)
Acetone, for HPLC
ACMC-1AI6Y
Ketone, dimethyl-
Pyroacetic spirit (archaic)
Acetone, pharmaceutical secondary standard; traceable to USP
Acetone, puriss.
HSDB 41
KSC353M9B
propan-2-one
UNII-N4G9GAT76C component CSCPPACGZOOCGX-UHFFFAOYSA-N
CHEMBL14253
UN1090
A0054
Acetone (NF)
Acetone (TN)
Acetone [NF]
Acetone p.A.
c0556
CTK2F3690
HMDB01659
RL04583
(CH3)2CO
1364PS73AF
C00207
CCRIS 5953
D02311
RCRA waste number U002
WLN: 1V1
ZINC895111
Aceton (GERMAN, POLISH)
Acetone, >=99%, meets FCC analytical specifications
Acetone, GC, for residue analysis
Acetone, United States Pharmacopeia (USP) Reference Standard
DTXSID8021482
LS-1566
NSC135802
OR034251
OR325696
UN 1090
Acetone oil (Salt/Mix)
Acetone, natural, >=97%
CHEBI:15347
DSSTox_CID_1482
UNII-1364PS73AF
AN-41894
DSSTox_GSID_21482
KB-47075
Acetone, 99.5%
Acetone, LR, >=99%
Caswell No. 004
DSSTox_RID_76176
LMFA12000057
MFCD00008765
ZINC00895111
AI3-01238
NSC 135802
NSC-135802
RTR-022713
TR-022713
Acetone, ACS spectrophotometric grade, >=99.5%
AKOS000120890
EPA Pesticide Chemical Code 004101
RCRA waste no. U002
Aceton [German, Dutch, Polish]
Acetone, for chromatography, >=99.8%
Acetone, histological grade, >=99.5%
Acetone, Laboratory Reagent, >=99.5%
FEMA No. 3326
FT-0621799
FT-0671108
67-64-1
Acetone, 99% 1L
I14-51516
Tox21_111096
Tox21_202480
Acetone, >=99.5%, ACS reagent
Acetone, >=99.5%, for residue analysis
Acetone, ACS reagent, >=99.5%
Acetone, AR, >=99.5%
Acetone, for residue analysis, >=99.5%
Acetone, UV HPLC spectroscopic, 99.8%
CAS-67-64-1
2-Propanone, >60% in a non hazardous diluent
4468-52-4
Acetone, for HPLC, >=99.8%
Acetone, for HPLC, >=99.9%
Acetone, JIS special grade, >=99.5%
NCGC00091179-01
NCGC00260029-01
Acetone, puriss., 99.0%
Acetone, SAJ first grade, >=99.0%
EINECS 200-662-2
Acetone [UN1090] [Flammable liquid]
UN 1091 (Salt/Mix)
EC 200-662-2
2941-EP1441224A2
2941-EP2269975A2
2941-EP2269977A2
2941-EP2269986A1
2941-EP2269988A2
2941-EP2269989A1
2941-EP2269990A1
2941-EP2269992A1
2941-EP2269993A1
2941-EP2269994A1
2941-EP2269995A1
2941-EP2269997A2
2941-EP2269999A1
2941-EP2270000A1
2941-EP2270004A1
2941-EP2270006A1
2941-EP2270009A1
2941-EP2270010A1
2941-EP2270011A1
2941-EP2270012A1
2941-EP2270013A1
2941-EP2270014A1
2941-EP2270015A1
2941-EP2270016A1
2941-EP2270113A1
2941-EP2270114A1
2941-EP2272517A1
2941-EP2272537A2
2941-EP2272813A2
2941-EP2272817A1
2941-EP2272822A1
2941-EP2272825A2
2941-EP2272827A1
2941-EP2272830A1
2941-EP2272832A1
2941-EP2272835A1
2941-EP2272837A1
2941-EP2272839A1
2941-EP2272840A1
2941-EP2272843A1
2941-EP2272844A1
2941-EP2272845A2
2941-EP2272848A1
2941-EP2272849A1
2941-EP2272935A1
2941-EP2272972A1
2941-EP2272973A1
2941-EP2274983A1
2941-EP2275102A1
2941-EP2275105A1
2941-EP2275395A2
2941-EP2275401A1
2941-EP2275404A1
2941-EP2275407A1
2941-EP2275410A1
2941-EP2275411A2
2941-EP2275412A1
2941-EP2275413A1
2941-EP2275414A1
2941-EP2275415A2
2941-EP2275416A1
2941-EP2275419A2
2941-EP2275423A1
2941-EP2275424A1
2941-EP2275425A1
2941-EP2275427A1
2941-EP2275469A1
2941-EP2277565A2
2941-EP2277566A2
2941-EP2277567A1
2941-EP2277568A2
2941-EP2277569A2
2941-EP2277570A2
2941-EP2277848A1
2941-EP2277861A1
2941-EP2277862A2
2941-EP2277865A1
2941-EP2277866A1
2941-EP2277867A2
2941-EP2277872A1
2941-EP2277874A1
2941-EP2277875A2
2941-EP2277878A1
2941-EP2277879A1
2941-EP2277880A1
2941-EP2277881A1
2941-EP2277898A2
2941-EP2279750A1
2941-EP2280000A1
2941-EP2280001A1
2941-EP2280003A2
2941-EP2280008A2
2941-EP2280009A1
2941-EP2280010A2
2941-EP2280012A2
2941-EP2281563A1
2941-EP2281810A1
2941-EP2281812A1
2941-EP2281813A1
2941-EP2281815A1
2941-EP2281817A1
2941-EP2281818A1
2941-EP2281820A2
2941-EP2281821A1
2941-EP2281823A2
2941-EP2281899A2
2941-EP2284148A1
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Acetone, for residue analysis, suitable for 5000 per JIS
MolPort-000-871-974
Acetone [UN1090] [Flammable liquid]
79278-EP2305695A2
79278-EP2305696A2
79278-EP2305697A2
79278-EP2305698A2
81217-EP2298761A1
81217-EP2301544A1
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81217-EP2305687A1
88746-EP2275105A1
88746-EP2305825A1
Acetone, for luminescence, >=99.5% (GC)
Acetone, purum, >=99.0% (GC)
Acetone, ReagentPlus(R), phenol free, >=99.5%
Acetone, semiconductor grade MOS PURANAL(TM) (Honeywell 17921)
Acetone, semiconductor grade ULSI PURANAL(TM) (Honeywell 17014)
Acetone, semiconductor grade VLSI PURANAL(TM) (Honeywell 17617)
Acetone, for HPLC, >=99.8% (GC)
2-Propanone, >10 - 60% in a non hazardous diluent
Acetone, for UV-spectroscopy, ACS reagent, >=99.7% (GC)
Acetone solution, contains 20.0 % (v/v) acetonitrile, for HPLC
InChI=1/C3H6O/c1-3(2)4/h1-2H
Acetone, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Acetone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)
Acetone, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99% (GC)
Acetone, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
Microorganism:

Yes

IUPAC namepropan-2-one
SMILESCC(=O)C
InchiInChI=1S/C3H6O/c1-3(2)4/h1-2H3
FormulaCH3COCH3
PubChem ID180
Molweight58.08
LogP0.11
Atoms10
Bonds9
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for acetone was measured as 3.50X10-5 atm-cu m/mole(SRC) at 25 deg C(1). This value indicates that acetone 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 approximately 21 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 approximately 8.8 days(SRC). Volatilization rate constants of acetone measured in an experimental stream (234 m long, water velocity 0.67 m/min) were in the range of 8.23X10-4 min-1 to 11.1X10-4 min-1(3); these rate constants correspond to volatilization half-lives of about 10-14 hours(3). Similar experiments in the same stream measured acetone volatilization rate constants in the range of 6.22X10-4 min-1 to 14.5X10-4 min-1(4,5); these rate constants correspond to volatilization half-lives of about 8-18 hours(4,5). Acetone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 231 mm Hg at 25 deg C(6).
Literature: (1) Benkelberg HJ et al; J Atmos Chem 20: 17-34 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Rathbun RE et al; J Hydrol 104: 181-209 (1988) (4) Rathbun RE et al; J Hydrol 123: 225-42 (1991) (5) Rathbun RE et al; Environ Pollut 79: 153-62 (1993) (6) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetone can be estimated to be 2.4(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetone is expected to have very high mobility in soil. In sorption studies, acetone showed no adsorption to montorillonite, kaolinite clay, or stream sediment(3,4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 10, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Rathbun RE et al; Chemosphere 11: 1097-114 (1982) (4) Wolfe TA et al; J Water Pollut Control Fed 58: 68-76 (1986)
Vapor Pressure
PressureReference
231 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
BacteriaBacillus Megaterium USB2103lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
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
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoil Wilkins, 1996
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
FungiCandida Tropicalisn/aBunge et al., 2008
FungiCeratocystis Sp.Inhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiThielaviopsis BasicolaInhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma Sp.Inhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma VirideHung et al., 2013
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
Fungi Penicillium CamembertiLarsen 2002
Fungi Penicillium CaseifulvumLarsen 2002
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Oligospermumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia Colin/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaShigella Flexnerin/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Spp. AMI 243n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
FungiCandida Tropicalisn/an/a
FungiCeratocystis Sp.n/an/a
FungiPenicillium Commune PittDG18GC/MS
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiThielaviopsis Basicolan/an/a
FungiTrichoderma Sp.n/an/a
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
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
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStaphylococcus Sciuri863 liquid mediumSPME-GC/MS
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-methylbutanal

Mass-Spectra

Compound Details

Synonymous names
Methylethylacetaldehyde
alpha-Methylbutyraldehyde
alpha-Methylbutyric aldehyde
alpha-Methylbutanal
BYGQBDHUGHBGMD-UHFFFAOYSA-N
Methyl ethyl acetaldehyde
2-Methylbutyraldehyde
.alpha.-Methylbutyraldehyde
2-Methylbutyric aldehyde
2-Methylbutyraldehyde, analytical standard
2-METHYLBUTANAL
2-Formylbutane
2-Ethylpropanal
2-methyl butyraldehyde
Acetaldehyde, ethylmethyl-
2-methyl-butyraldehyde
S-2-METHYLBUTANAL
Nat.2-Methyl Butyraldehyde
.alpha.-Methylbutanal
.alpha.-Methylbutyric aldehyde
sec-C4H9CHO
AC1L1OF7
2-Methyl-Butanal
2-Methylbutyraldehyde (natural)
KSC202Q5N
AC1Q2S32
CTK1A2856
2- ethyl propanal
2-Methylbutyraldehyde, 95%
alpha-2-Methyl-n-butanal
WLN: VHY2&1
NSC77077
Butyraldehyde, 2-methyl-
ACMC-209s6n
2-Methyl-1-butanal
C02223
CCRIS 2944
2-methylbutan-1-al
LS-2912
OR010846
OR231043
OR258853
DTXSID2021818
CHEMBL2270060
DSSTox_CID_1818
CHEBI:16182
Butanal, 2-methyl-
ANW-40797
DSSTox_GSID_21818
2-Methylbutyraldehyde, natural, 98%
NSC 77077
KB-25099
NSC-77077
AN-24338
MFCD00006984
DSSTox_RID_76346
2-Methylbutyraldehyde, >=95%, FG
TR-032175
AI3-33276
RTR-032175
DB-057627
AKOS009107038
FEMA No. 2691
BRN 1633540
FT-0613025
I14-49148
96-17-3
Tox21_201242
Tox21_302866
CAS-96-17-3
NCGC00258794-01
NCGC00256324-01
NCGC00249003-01
EINECS 202-485-6
57456-98-1
MolPort-001-786-891
(.+/-.)-2-Methylbutanal
Butanal, 2-methyl-, (2R)-
3-01-00-02813 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name2-methylbutanal
SMILESCCC(C)C=O
InchiInChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
FormulaC5H10O
PubChem ID7284
Molweight86.134
LogP1.31
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
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
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaProteus Spp.nafrom Microbial Type Culture Collection, Chandigarh and Sri Ramachandra University, Chennai, Tamilnadu, IndiaAarthi et al., 2014
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
Fungi Aspergillus Sp.Jelen and Grabarkiewicz-Szczesna 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 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
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium Sp.Jelen and Grabarkiewicz-Szczesna 2007
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 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 Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiCeratocystis Sp.n/an/a
FungiThielaviopsis Basicolan/an/a
BacteriaStaphylococcus EpidermidisCLSA, charcoal, 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
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaProteus Spp.LB brothGC/MS, FT-IRNo
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Sciuri866 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.n/an/a
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
Fungi Aspergillus Sp.no
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 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
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Sp.no
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 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 Uncinatumn/aSPME-GC-MS
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with 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