Record Information
Version1.0
Creation date2011-09-21 00:15:45 UTC
Update date2019-11-27 17:42:47 UTC
Primary IDFDB022551
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylpentanal
Description4-Methylpentanal, also known as isohexanal or isocaproaldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-Methylpentanal is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number1119-16-0
Structure
Thumb
Synonyms
SynonymSource
4-Methyl valeraldehydeChEBI
IsocaproaldehydeChEBI
IsohexanalChEBI
4-Methyl-valeraldehydeHMDB
4-MethylvaleraldehydeHMDB
Isocaproaldehyde: 4-methyl-pentanalHMDB
IsohexanaHMDB
4-methyl-Valeraldehydehmdb
4-methylpentanalhmdb
isocaproaldehyde: 4-methyl-Pentanalhmdb
isohexanahmdb
Predicted Properties
PropertyValueSource
Water Solubility3.8 g/LALOGPS
logP1.92ALOGPS
logP1.49ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.1 m³·mol⁻¹ChemAxon
Polarizability12.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O
IUPAC name4-methylpentanal
InChI IdentifierInChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChI KeyJGEGJYXHCFUMJF-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCC=O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
Classification
Description belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
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, Positivesplash10-052f-9000000000-bca9e68c6009fa9d2c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-fb4261b2e4f6e3a98960View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9600000000-55f36997fe423e576d10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-f50d789cecc6faada43dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-8d50a1d5a37313cc062aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-c2f12b63b2a31cb18f8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-16c6cae0f1217d0ae1a5View in MoNA
ChemSpider ID126
ChEMBL IDNot Available
KEGG Compound IDC02373
Pubchem Compound ID129
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01318
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID39716
KNApSAcK IDNot Available
HET IDMOP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
Pathways
NameSMPDB LinkKEGG Link
SteroidogenesisSMP00130 map00140
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference