Results for:
PubChem ID: 6561

2-methylpropanal

Mass-Spectra

Compound Details

Synonymous names
ISOBUTYRALDEHYDE
2-Methylpropanal
78-84-2
Isobutanal
2-Methylpropionaldehyde
Isobutylaldehyde
Propanal, 2-methyl-
Isobutyric aldehyde
Valine aldehyde
Isopropylaldehyde
Isopropylformaldehyde
Isobutaldehyde
Isobutyraldehyd
Methylpropanal
Isobutyral
2-Methyl-1-propanal
Methyl propanal
Isobutyryl aldehyde
Isopropyl aldehyde
alpha-Methylpropionaldehyde
Isopropyl formaldehyde
isobutyl aldehyde
Propionaldehyde, 2-methyl-
ISO-BUTYRALDEHYDE
FEMA No. 2220
Isobutyraldehyde (natural)
NCI-C60968
NSC 6739
CCRIS 1101
HSDB 614
EINECS 201-149-6
.alpha.-Methylpropionaldehyde
UNII-C42E28168L
CHEBI:48943
iso-C3H7CHO
AI3-15311
2-methyl-propionaldehyde
NSC-6739
2-METHYL-PROPANAL
C42E28168L
ISOPROPYLCARBOXALDEHYDE
DTXSID9021635
EC 201-149-6
Isobutyraldehyde, 98%
ISOBUTYRALDEHYDE (USP-RS)
ISOBUTYRALDEHYDE [USP-RS]
Isobutyraldehyd [Czech]
isobutyl aldehy de
Butyric iso aldehyde
UN2045
isobutyraldehye
i-butyraldehyde
iso-butanal
i-butanal
2-methypropanal
so-Butyl aldehyde
iso-butyl aldehyde
dimethylacetaldehyde
MFCD00006980
2-FORMYLPROPANE
2-methyl-propan-1-one
Isobutyraldehyde, >=99%
alpha -methylpropionaldehyde
Isobutyraldehyde, redistilled
ISOBUTYRALDEHYDE [MI]
Isobutyraldehyde, dry, 98%
2-methylpropanal (isobutanal)
ISOBUTYRALDEHYDE [FCC]
WLN: VHY1&1
ISOBUTYRALDEHYDE [FHFI]
ISOBUTYRALDEHYDE [HSDB]
DTXCID201635
2-METHYLPROPANAL [INCI]
CHEMBL1404017
Isobutyraldehyde, >=98%, FG
FEMA 2220
Isobutyraldehyde 2-Methylpropanal
Isobutyraldehyde, >=98%, FCC
NSC6739
Isobutyraldehyde or isobutyl aldehyde
Isobutyraldehyde, analytical standard
Tox21_200024
BBL034648
STL264210
Isobutyraldehyde, natural, 96%, FG
AKOS000119887
MCULE-3575731904
UN 2045
CAS-78-84-2
NCGC00091788-01
NCGC00091788-02
NCGC00257578-01
BP-20619
Isobutyraldehyde, redistilled, >=99.5%
I0101
NS00004602
EN300-19563
A839508
Q418164
InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H
F2190-0633
Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid]
Microorganism:

Yes

IUPAC name2-methylpropanal
SMILESCC(C)C=O
InchiInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
FormulaC4H8O
PubChem ID6561
Molweight72.11
LogP0.8
Atoms5
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID48943
Supernatural-IDSN0009447

mVOC Specific Details

Boiling Point
DegreeReference
64 °C peer reviewed
Volatilization
The Henry's Law constant for isobutyraldehyde is estimated as 1.8X10-4 atm-cu m/mole(SRC) based upon its vapor pressure, 173 mm Hg(1), and water solubility, 8.9X10+4 mg/l(2). This Henry's Law constant indicates that isobutyraldehyde is expected to volatilize 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 3.6 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 4.6 days(SRC). Isobutyraldehyde's estimated Henry's Law constant(1,2) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isobutyraldehyde from dry soil surfaces may exist(SRC) based upon a vapor pressure of 173 mm Hg(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ p,. 252 (1984) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (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 isobutyraldehyde is estimated as 8(SRC), using a water solubility of 8.9X10+4(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyraldehyde is expected to have very high mobility in soil(SRC).
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. 5th Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (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
173 mm Hg @ 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 252
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaFusarium OxysporumNAMoisan et al. 2021
ProkaryotaStaphylococcus AureusNational Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead HospitalSlade et al. 2022
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaMalassezia RestrictaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia SympodialisFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaTrichoderma VirideNAHung et al. 2013
EukaryotaCeratocystis Sp.n/aNAStotzky and Schenck 1976
EukaryotaThielaviopsis Basicolan/aNAStotzky and Schenck 1976
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Melanosporumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
ProkaryotaLactobacillus HelveticusnayoghurtPogačić et al. 2016
EukaryotaTuber BorchiinanaSplivallo and Ebeler 2015
EukaryotaAspergillus Sp.NAJelen and Grabarkiewicz-Szczesna 2005
EukaryotaFusarium Sp.NAJelen and Grabarkiewicz-Szczesna 2005
ProkaryotaStaphylococcus Sp.n/aNASchulz and Dickschat 2007
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaFusarium Oxysporum1/5th PDA mediumGC-MSno
ProkaryotaStaphylococcus AureusTS agar/blood agarHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisLB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaMalassezia Restrictamodified Dixon agarHS-SPME/GC-MSno
EukaryotaMalassezia Sympodialismodified Dixon agarHS-SPME/GC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
EukaryotaCeratocystis Sp.n/an/ano
EukaryotaThielaviopsis Basicolan/an/ano
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaCollimonas PratensisHeadspace trapping/GC-MSno
ProkaryotaLactobacillus Helveticuscurd-based broth mediumGC/MSyes
EukaryotaTuber BorchiinaSPME-GC/MS/O); GC-Ryes
EukaryotaAspergillus Sp.no
EukaryotaFusarium Sp.no
ProkaryotaStaphylococcus Sp.n/an/ano
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno