Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2018-05-28 19:09:19 UTC
Primary IDFDB012545
Secondary Accession Numbers
  • FDB011927
Chemical Information
FooDB Name(±)-3-Methylpentanoic acid
Description3-Methylpentanoic acid, also known as (+/-)-3-methylvaleric acid or fema 3437, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 3-Methylpentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number105-43-1
Structure
Thumb
Synonyms
SynonymSource
3-MethylpentanoateGenerator
(+/-)-3-methylvaleric acidHMDB
2-Methylbutane-1-carboxylic acidHMDB
3-Methyl pentanoic acidHMDB
3-Methyl-N-pentanoic acidHMDB
3-Methyl-pentanoic acidHMDB
3-Methyl-valeric acidHMDB
3-Methylvaleric acidHMDB
beta-Methylvaleric acidHMDB
FEMA 3437HMDB
Sec-butylacetic acidHMDB
3-MethylvalerateHMDB
3-Methyl valerateGenerator
Predicted Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP1.82ALOGPS
logP1.65ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.02 m³·mol⁻¹ChemAxon
Polarizability12.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC name3-methylpentanoic acid
InChI IdentifierInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyIGIDLTISMCAULB-UHFFFAOYSA-N
Isomeric SMILESCCC(C)CC(O)=O
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
Classification
Description belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointFp -41.6°DFC
Boiling PointBp1 63°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 4.77 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 0.94DFC
Refractive Indexn20D 1.4159DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-8a3d878b35fe05000f4bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-8a3d878b35fe05000f4bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-318eb76e353273e5846aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05i0-9200000000-f8ec68e1e91f314d8b0cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9500000000-059555b2c2a9844af47eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-58c50fd03739d3c6595bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3e33c2e5a031e92e9dfbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-6900000000-c98704594b01b1bc0e59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9500000000-1170333b75340cdf6f09JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1e3d398ee43f40e78cd9JSpectraViewer
ChemSpider ID7469
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7755
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33774
CRC / DFC (Dictionary of Food Compounds) IDHBV62-Y:HHW39-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference