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Showing Compound (E)-2-Heptenoic acid (FDB014141)

Record Information
Version1.0
Creation date2010-04-08 22:11:06 UTC
Update date2018-05-28 18:53:10 UTC
Primary IDFDB014141
Secondary Accession Numbers
  • FDB008062
Chemical Information
FooDB Name(E)-2-Heptenoic acid
Description2-Heptenoic acid, also known as 7:1, N-5 trans or (e)-2-heptenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2-Heptenoic acid.
CAS Number18999-28-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e)-2-Heptenoic acidChEBI
7:1, N-5 transChEBI
C7:1, N-5 transChEBI
Hept-2t-enoic acidChEBI
Hept-2t-ensaeureChEBI
trans-2-Heptenoic acidChEBI
trans-acide heptene-2-oiqueChEBI
trans-Hept-2-enoic acidChEBI
trans-Hept-2-ensaeureChEBI
(e)-2-HeptenoateGenerator
Hept-2t-enoateGenerator
trans-2-HeptenoateGenerator
trans-Hept-2-enoateGenerator
2-HeptenoateGenerator
(e)-Hept-2-enoic acidChEBI, HMDB
(e)-Hept-2-enoateGenerator, HMDB
2-Heptenic acidHMDB
Hept-2-enoic acidHMDB
Hex-1-ene-1-carboxylic acidHMDB
a-HeptenoateGenerator
a-Heptenoic acidGenerator
alpha-HeptenoateGenerator
Α-heptenoateGenerator
Α-heptenoic acidGenerator
(2E)-2-Heptenoic acidbiospider
(2E)-Hept-2-enoic acidbiospider
(E)-Hept-2-enoic acidbiospider
2-Heptenoic acid, (E)-biospider
2-Heptenoic acid, trans-biospider
alpha-Heptenoic acidbiospider
FEMA 3920db_source
Predicted Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP2.41ALOGPS
logP2.25ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O2
IUPAC name(2E)-hept-2-enoic acid
InChI IdentifierInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChI KeyYURNCBVQZBJDAJ-AATRIKPKSA-N
Isomeric SMILESCCCC\C=C\C(O)=O
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • 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 stateliquid
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointMp -12--11°DFC
Boiling PointBp0.3 89°DFC
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 Indexn22D 1.4560DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Heptenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9000000000-bf076a570fda949c9d7cSpectrum
Predicted GC-MS2-Heptenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g3-9300000000-061f7c4ac9e7d7935c99Spectrum
Predicted GC-MS2-Heptenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3900000000-2444977204cf89f66c012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-9200000000-7c291d5de5205546035f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-8eb35284fa6c2ae3e9fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-024156a01be0710ecfd72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-6900000000-55b550176613ad972ddf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9100000000-47b2d7eb5638893040ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-aa39684fdf4e1f7af3092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9600000000-634f99268823b7c2e9062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-65df628afae35b2b671f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9200000000-897e7dd738f8e0a75f342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9000000000-d539f4ee3804620624d72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-d7abb3c5cccad8e86b682021-09-24View Spectrum
NMRNot Available
ChemSpider ID4445836
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5282709
Pubchem Substance IDNot Available
ChEBI ID38364
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31484
CRC / DFC (Dictionary of Food Compounds) IDDBM56-O:JOF39-D
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 IDrw1436261
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
rancid
  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