Record Information
Version1.0
Creation date2010-04-08 22:08:55 UTC
Update date2018-05-28 23:26:38 UTC
Primary IDFDB010036
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pentenoic acid
Description2-Pentenoic acid, also known as (2E)-2-pentenoate or 5:1, N-3 trans, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 2-Pentenoic acid.
CAS Number626-98-2
Structure
Thumb
Synonyms
SynonymSource
(2E)-2-Pentenoic acidChEBI
(e)-2-Pentenic acidChEBI
(e)-2-Pentenoic acidChEBI
(e)-Pent-2-en-1-Oic acidChEBI
5:1, N-3 transChEBI
C5:1, N-3 transChEBI
e-2-PentencarbonsaeureChEBI
Pent-2t-ensaeureChEBI
trans-2-Pentenic acidChEBI
trans-2-Pentenoic acidChEBI
trans-alpha,beta-Penteneoic acidChEBI
trans-Pent-2-ensaeureChEBI
(2E)-2-PentenoateGenerator
(e)-2-PentenateGenerator
(e)-2-PentenoateGenerator
(e)-Pent-2-en-1-OateGenerator
trans-2-PentenateGenerator
trans-2-PentenoateGenerator
trans-a,b-PenteneoateGenerator
trans-a,b-Penteneoic acidGenerator
trans-alpha,beta-PenteneoateGenerator
trans-Α,β-penteneoateGenerator
trans-Α,β-penteneoic acidGenerator
2-PentenoateGenerator
(2Z)-2-Pentenoic acidHMDB
(2Z)-Pent-2-enoic acidHMDB
(Z)-2-Pentenoic acidHMDB
2-En-valproic acidHMDB
2-Ene-vpaHMDB
2-N-Propyl-2-pentenoic acidHMDB
AmicetoseHMDB
C2H5CH=chcoohHMDB
cis-alpha,beta-Penteneoic acidHMDB
b-Ethyl acrylateGenerator
b-Ethyl acrylic acidGenerator
beta-Ethyl acrylateGenerator
Β-ethyl acrylateGenerator
Β-ethyl acrylic acidGenerator
Pent-2-enoic acid, (e)-isomerMeSH
Pent-2-enoic acidMeSH
(2e)-2-PentenoateGenerator
(2Z)-pent-2-enoic acidbiospider
(Z)-2-pentenoic acidbiospider
2-Ene-VPAbiospider
2-n-Propyl-2-pentenoic acidbiospider
2-pentenoic acid, (2Z)-biospider
C2H5CH=CHCOOHbiospider
Cis-alpha,beta-penteneoic acidbiospider
trans-α,β-penteneoateGenerator
trans-α,β-penteneoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility42.6 g/LALOGPS
logP1.19ALOGPS
logP1.36ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.57 m³·mol⁻¹ChemAxon
Polarizability10.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H8O2
IUPAC name(2E)-pent-2-enoic acid
InChI IdentifierInChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InChI KeyYIYBQIKDCADOSF-ONEGZZNKSA-N
Isomeric SMILESCC\C=C\C(O)=O
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
Classification
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Unsaturated fatty acid
  • Straight chain 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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water Solubility62.9 mg/mL at 20 oCBEILSTEIN
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zi3-9000000000-a8f27797731f7436a9daSpectrum
Predicted GC-MS2-Pentenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9200000000-08e4b025e14e4f1f9106Spectrum
Predicted GC-MS2-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-9700000000-3205cce1587246faa6eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5c-9100000000-51ba496011d71a9154fbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2e1fe9f091dd06587f28Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-2fef3b0b5dcc9e843b51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-9000000000-03532d3f0928e895c0eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-2b1a41f408f771e0d1feSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-9000000000-c0d5422d0568a302c7eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-2d451157410efa0f1e23Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nmi-9000000000-0e285b5eef3fae315efcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-1288d590f152cb299bb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-b665acbbdb5d48a0a716Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-d104abd18ec917550caeSpectrum
NMRNot Available
ChemSpider ID553682
ChEMBL IDCHEMBL115668
KEGG Compound IDC16653
Pubchem Compound ID638122
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32459
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2904
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