Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2018-05-28 23:29:31 UTC
Primary IDFDB011097
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydro-3-(2-octenyl)-2,5-furandione
DescriptionDihydro-3-(2-octenyl)-2,5-furandione belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Dihydro-3-(2-octenyl)-2,5-furandione.
CAS Number42482-06-4
Structure
Thumb
Synonyms
SynonymSource
2-Octenylsuccinic anhydride, 8ciHMDB
N-(1-Carbamoylpropyl)-arsanilic acidHMDB
N-ButarsamideHMDB
OSAHMDB
Phenyl-alpha-amino-N-butyramide-P-arsonic acidHMDB
2-Octenylsuccinic anhydride, 8CIdb_source
Arsanilic acid, N-(1-carbamoylpropyl)-biospider
N-butarsamidebiospider
Phenyl-alpha-amino-n-butyramide-p-arsonic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3.37ALOGPS
logP3.03ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability23.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O3
IUPAC name3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione
InChI IdentifierInChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+
InChI KeyWSGFXVFLWVXTCJ-VOTSOKGWSA-N
Isomeric SMILESCCCCC\C=C\CC1CC(=O)OC1=O
Average Molecular Weight210.2695
Monoisotopic Molecular Weight210.125594442
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.55%; H 8.63%; O 22.83%DFC
Melting PointMp 8-12°DFC
Boiling PointBp10 168°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1DFC
Refractive Indexn20D 1.4694DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDihydro-3-(2-octenyl)-2,5-furandione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06di-9500000000-141172d4ecc462430588Spectrum
Predicted GC-MSDihydro-3-(2-octenyl)-2,5-furandione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDihydro-3-(2-octenyl)-2,5-furandione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1960000000-6f6e98db6731e16b99eb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5910000000-2b9fbe673f1c7e15c63d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-b1d0ac6de768c5903bd42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0490000000-b157ddba289ea87644652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-1930000000-6b26b57a7b052e484bb52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-ccc85992f1331901354c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9240000000-5294fe8f222d1e4d95772021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvl-9300000000-3fcdbd58fe0e231bb43a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-489d220a36893e527f422021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-af618cf26e26cf2d4df52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3790000000-1ea47dce2ad81a65c2d22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-d4a274dfbfd345ad1d902021-09-24View Spectrum
NMRNot Available
ChemSpider ID4515170
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362689
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33102
CRC / DFC (Dictionary of Food Compounds) IDFYR72-Q:FYR72-Q
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