Results for:
PubChem ID: 31245

2-methylpentanal

Mass-Spectra

Compound Details

Synonymous names
2-Methylpentanal
2-Methylvaleraldehyde
123-15-9
Pentanal, 2-methyl-
2-Formylpentane
2-METHYLPENTALDEHYDE
Pentanal, methyl-
Valeraldehyde, 2-methyl-
2-Methylvaleric aldehyde
alpha-Methylpentanal
alpha-Methylpentenal
Methylpentaldehyde
2-METHYL VALERALDEHYDE
2-methyl-pentanal
Methyl valeraldehyde
FEMA No. 3413
2-Methylpental
NSC 49351
.alpha.-Methylpentanal
2-Methyl-n-valeraldehyde
n-C3H7CH(CH3)CHO
DTXSID9021978
CHEBI:89986
NSC-49351
73513-30-1
64L45T2504
FEMA Number 3413
HSDB 1129
EINECS 204-605-2
UN2367
methyl-pentanal
AI3-25464
2-methyl pentanal
UNII-64L45T2504
alpha -methylpentenal
2-methylpentan-1-al
2-methyl-valeraldehyde
.alpha.-Methylpentenal
alpha-Methylvaleraldehyde
2-Methylpentanal, 98%
alpha -methyl valeraldehyde
EC 204-605-2
.alpha.-Methyl valeraldehyde
SCHEMBL43746
2-Methylpentanal, >=97%
DTXCID201978
2-METHYLPENTANAL [FHFI]
2-Methylvaleraldehyde (>90%)
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
CHEMBL2270061
FEMA 3413
FTZILAQGHINQQR-UHFFFAOYSA-
(+/-)-2-METHYLPENTANAL
.ALPHA.-METHYLVALERALDEHYDE
Valeraldehyde, 2-methyl- (8CI)
2-METHYLPENTALDEHYDE [HSDB]
53531-14-9
82043-22-9
NSC49351
STR04185
Tox21_303754
MFCD00006986
AKOS000121097
MCULE-9756444218
UN 2367
NCGC00356941-01
CAS-123-15-9
PD123974
DB-041709
M0596
NS00004366
EN300-26308
W-108416
Q27162196
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
F2190-0605
InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Microorganism:

Yes

IUPAC name2-methylpentanal
SMILESCCCC(C)C=O
InchiInChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
FormulaC6H12O
PubChem ID31245
Molweight100.16
LogP1.7
Atoms7
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID89986
Supernatural-IDSN0095492

mVOC Specific Details

Boiling Point
DegreeReference
117 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-239
Volatilization
The Henry's Law constant for 2-methylpentaldehyde is estimated as 3.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-methylpentaldehyde will volatilize from water surfaces(2,SRC). 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) is estimated as approximately 5.3 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4.7 days(2,SRC). 2-Methylpentaldehyde's vapor pressure, 17.9 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil may occur(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of 2-methylpentaldehyde is estimated as approximately 44(SRC), using an experimental water solubility of 4200 mg/L at 25 deg C(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-methylpentaldehyde has very high mobility in soil(SRC).
Literature: (1) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary 12th ed NY,NY: Van Nostrand Rheinhold Co pg. 776 (1993) (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: 23 (1983)
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aNASplivallo et al. 2007
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
EukaryotaTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al. 2015
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
EukaryotaTuber AestivumnaSPME-GC/MSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno