Results for:
PubChem ID: 11552

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