Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2018-05-28 23:17:12 UTC
Primary IDFDB008201
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpentanal
DescriptionIt is used as a food additive .
CAS Number123-15-9
Structure
Thumb
Synonyms
SynonymSource
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
α-methyl valeraldehydebiospider
α-methylpentenalbiospider
2-Methyl-n-valeraldehydebiospider
Alpha-methylpentanalbiospider
Alpha-methylpentenalbiospider
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]biospider
n-C3H7CH(CH3)CHObiospider
Pentanal, 2-methyl-biospider
Pentanal, methyl-biospider
Valeraldehyde, 2-methyl-biospider
Valeraldehyde, 2-methyl- (8CI)biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O
IUPAC name2-methylpentanal
InChI IdentifierInChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyFTZILAQGHINQQR-UHFFFAOYSA-N
Isomeric SMILESCCCC(C)C=O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 117 oC
Experimental Water Solubility4.2 mg/mL at 25 oCLEWIS,RJ (1993)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-9000000000-4952ffd1d104a58110edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-79bc9ccdde1d197c791dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9400000000-a0589b1955ed73623b77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bf5787bd268701bc29dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-0edc594e6f0a2560791aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-3476c671528b9b836c62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-4b754cb139c3e6574825View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31245
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDDM57-D:DDM57-D
EAFUS ID2437
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036101
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference