Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2019-11-26 03:02:13 UTC
Primary IDFDB008176
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-2-pentenoic acid
Description4-Methyl-2-pentenoic acid 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. Based on a literature review a small amount of articles have been published on 4-Methyl-2-pentenoic acid.
CAS Number10321-71-8
Structure
Thumb
Synonyms
SynonymSource
4-Methyl-2-pentenoateGenerator
(2E)-4-Methylpent-2-enoic acidHMDB
3-Isopropyl acrylic acidHMDB
3-Isopropylacrylic acidHMDB
4-Methyl-(2E)-2-pentenoic acidHMDB
4-Methylpent-2-en-1-Oic acidHMDB
(2E)-4-methylpent-2-enoic acidbiospider
2-Pentenoic acid, 4-methyl-biospider
2-pentenoic acid, 4-methyl-, (2E)-biospider
3-isopropyl Acrylic Acidbiospider
4-Methyl-(2e)-2-pentenoic acidHMDB
4-Methylpent-2-en-1-oic acidbiospider
Predicted PropertiesNot Available
Chemical FormulaC6H10O2
IUPAC name
InChI IdentifierInChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3-
InChI KeyQAOXMQCWUWZZNC-ARJAWSKDSA-N
Isomeric SMILESCC(C)\C=C/C(O)=O
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
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
  • Unsaturated 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 DescriptorsNot Available
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 63.14%; H 8.83%; O 28.03%DFC
Melting Point35 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 4.7 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID10289039
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12216200
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31561
CRC / DFC (Dictionary of Food Compounds) IDDDF31-I:DDF31-I
EAFUS ID2449
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1516231
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
fatty
  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.
black tea
  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