Results for:
PubChem ID: 31245

2-methylpentanal

Mass-Spectra

Compound Details

Synonymous names
Methylpentaldehyde
alpha-Methylvaleraldehyde
alpha-Methylpentanal
alpha-Methylpentenal
Methyl valeraldehyde
FTZILAQGHINQQR-UHFFFAOYSA-N
FTZILAQGHINQQR-UHFFFAOYSA-
2-METHYLPENTALDEHYDE
2-Methylvaleraldehyde
2-Methylpentanal
2-Methylvaleraldehyde, Redistilled
2-Formylpentane
2-Methylpental
2-Methylvaleric aldehyde
2-METHYL VALERALDEHYDE
AC1Q2UJK
.alpha.-Methylpentanal
.alpha.-Methylpentenal
2-methyl-pentanal
2-methyl pentanal
2-Methyl-n-valeraldehyde
.alpha.-Methyl valeraldehyde
Pentanal, methyl-
KSC174O5H
AC1L1L84
I923
UN2367
SCHEMBL43746
M0596
CTK0H4753
Valeraldehyde, 2-methyl-
RL01060
RP18711
NSC49351
2-methylpentan-1-al
ACMC-209ao8
2-Methylpentanal, >=97%
LTBB002901
HSDB 1129
UN 2367
2-Methylpentanal, 98%
OR019841
Pentanal, 2-methyl-
FEMA Number 3413
LP091559
DTXSID9021978
CHEMBL2270061
CHEBI:89986
DSSTox_CID_1978
n-C3H7CH(CH3)CHO
NSC 49351
NSC-49351
KB-25146
DSSTox_GSID_21978
SC-47138
ANW-18102
AN-22904
MFCD00006986
RTR-003663
LS-101467
DB-041709
TR-003663
AI3-25464
W-108416
I14-7786
AKOS000121097
FT-0645766
FEMA No. 3413
Tox21_303754
123-15-9
F2190-0605
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
MCULE-9756444218
Valeraldehyde, 2-methyl- (8CI)
NCGC00356941-01
CAS-123-15-9
EINECS 204-605-2
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
73513-30-1
69685-10-5
MolPort-001-783-401
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
Molweight100.161
LogP1.75
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
FungiTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al., 2015
FungiTuber Melanosporumn/aSplivallo et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
FungiTuber AestivumnaSPME-GC/MSNo
FungiTuber Melanosporumn/an/a