2-METHYLPENTANAL (CHEM006679)

Record Information
Version1.0
Creation Date2016-05-19 02:16:34 UTC
Update Date2026-08-23 06:08:52 UTC
Accession NumberCHEM006679
Identification
Common Name2-METHYLPENTANAL
ClassSmall Molecule
Description
(±)-2-Methylpentanal is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-FormylpentaneHMDB
2-Methyl-N-valeraldehydeHMDB
2-Methyl-pentanalHMDB
2-Methyl-valeraldehydeHMDB
2-MethylpentalHMDB
2-MethylpentaldehydeHMDB
2-MethylvaleraldehydeHMDB
2-Methylvaleric aldehydeHMDB
alpha -Methyl valeraldehydeHMDB
alpha -MethylpentenalHMDB
alpha-MethylpentanalHMDB
alpha-MethylpentenalHMDB
alpha-MethylvaleraldehydeHMDB
FEMA 3413HMDB
Methyl-pentanalHMDB
MethylpentaldehydeHMDB
N-C3H7CH(CH3)CHOHMDB
Valeraldehyde, 2-methyl- (8ci)HMDB
Chemical FormulaC6H12O
Average Molecular Mass100.159 g/mol
Monoisotopic Mass100.089 g/mol
CAS Registry Number123-15-9
IUPAC Name2-methylpentanal
Traditional Name2-methylpentaldehyde
SMILESCCCC(C)C=O
InChI IdentifierInChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyFTZILAQGHINQQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.63 g/LALOGPS
logP1.72ALOGPS
logP1.75ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.12 m³·mol⁻¹ChemAxon
Polarizability12.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031578
FooDB IDFDB008201
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28985
ChEBI IDNot Available
PubChem Compound ID31245
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Behr A, Reyer S, Tenhumberg N: Selective hydroformylation-hydrogenation tandem reaction of isoprene to 3-methylpentanal. Dalton Trans. 2011 Nov 28;40(44):11742-7. doi: 10.1039/c1dt11292a. Epub 2011 Sep 29.
2. Firdous S, Banert K, Auer AA: Viability of 4,5-dihydro-1,2,3,4-oxatriazoles reinvestigated. Chemistry. 2011 May 9;17(20):5539-43. doi: 10.1002/chem.201100231. Epub 2011 Apr 19.
3. Matsuura K, Deyashiki Y, Bunai Y, Ohya I, Hara A: Aldose reductase is a major reductase for isocaproaldehyde, a product of side-chain cleavage of cholesterol, in human and animal adrenal glands. Arch Biochem Biophys. 1996 Apr 15;328(2):265-71.
4. Vermeulen C, Collin S: Synthesis and sensorial properties of mercaptoaldehydes. J Agric Food Chem. 2002 Sep 25;50(20):5654-9.
5. Widder S, Sabater Luntzel C, Dittner T, Pickenhagen W: 3-Mercapto-2-methylpentan-1-ol, a new powerful aroma compound. J Agric Food Chem. 2000 Feb;48(2):418-23.
6. Martin HJ, Maser E: Role of human aldo-keto-reductase AKR1B10 in the protection against toxic aldehydes. Chem Biol Interact. 2009 Mar 16;178(1-3):145-50. doi: 10.1016/j.cbi.2008.10.021. Epub 2008 Nov 1.
7. Chen YH, McDonald FE: New chiral synthons for efficient introduction of bispropionates via stereospecific oxonia-cope rearrangements. J Am Chem Soc. 2006 Apr 12;128(14):4568-9.
8. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.