Record Information
Version1.0
Creation date2010-04-08 22:04:59 UTC
Update date2018-05-28 22:38:42 UTC
Primary IDFDB001477
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlutaric acid
DescriptionIsolated from basidiomycete fungi and fruits of Prunus cerasus (CCD). Glutaric acid is found in many foods, some of which are red beetroot, common beet, soy bean, and tamarind.
CAS Number110-94-1
Structure
Thumb
Synonyms
SynonymSource
1,3-Propanedicarboxylic acidChEBI
1,5-Pentanedioic acidChEBI
GlutarsaeureChEBI
Pentanedioic acidChEBI
1,3-PropanedicarboxylateGenerator
1,5-PentanedioateGenerator
PentanedioateGenerator
GlutarateGenerator
PentandioateHMDB
Pentandioic acidHMDB
Glutaric acidmanual
Propane-1,3-dicarboxylic acidmanual
Predicted Properties
PropertyValueSource
Water Solubility56 g/LALOGPS
logP-0.25ALOGPS
logP0.046ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.14 m³·mol⁻¹ChemAxon
Polarizability12.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O4
IUPAC namepentanedioic acid
InChI IdentifierInChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
InChI KeyJFCQEDHGNNZCLN-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCC(O)=O
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
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
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNeedles or prisms (C6H6 or CHCl3)CCD
Mass CompositionC 45.46%; H 6.10%; O 48.44%CCD
Melting PointMp 97 - 98°CCD
Boiling PointBp 302 - 304 ° Bp 20 200 °CCD
Experimental Water SolubilitySol. H2O, EtOH, Et2O, C6H6, CHCl3CCD
Experimental logP-0.29HANSCH,C ET AL. (1995)
Experimental pKap Ka14.35 ( 25° ) p Ka25.4 ( 25° )CCD
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0f6t-2940000000-9f099473c4a6eb94d4beView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0002-1920000000-4ade63738a1c00460a63View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-1910000000-743df9571fee7baa3417View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00fs-9710000000-ba958e52b1424e5d4840View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0cgj-3930000000-298fe512c6b58220ee33View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052o-9000000000-663deab1ce6413c4859dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-0920000000-56bce366cac24cd6773fView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f6t-2940000000-9f099473c4a6eb94d4beView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1920000000-4ade63738a1c00460a63View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1910000000-743df9571fee7baa3417View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00fs-9710000000-ba958e52b1424e5d4840View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0cgj-3930000000-298fe512c6b58220ee33View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0910000000-86fbcf8f1c72fbb2ffd0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q3-9200000000-fcbc36fd55a7945d3f25View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-05g3-9610000000-07394eb05b518a4e3bf4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-0019-9500000000-9db56ca3a541f0ce07d1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-052r-9100000000-991f69d0892976558f85View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-0536-9300000000-20fb2c8dd136e4924acaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-052o-9000000000-663deab1ce6413c4859dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-001i-0900000000-8eb90c15915f014713acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-000i-9200000000-2ffdc08c49952e135a86View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-000i-9000000000-8884b857c9582288f35aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-052f-9000000000-7d2c0333bdce4dbabbc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0006-9000000000-9ab2a948083302641628View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-000i-9400000000-c5ec3115706f6041b868View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-8eb90c15915f014713acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9200000000-2ffdc08c49952e135a86View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-8884b857c9582288f35aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-052f-9000000000-7d2c0333bdce4dbabbc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-9ab2a948083302641628View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-9400000000-c5ec3115706f6041b868View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-3900000000-e068e1a5fced6447f9efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01c9-9400000000-ed0953fcaa050d721ed0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-9a285d856528d3c30034View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-2ccd8e2a515cf328e787View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-6900000000-0ea4829580fe919d05a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-f1b2458f574a96cbcb83View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052o-9000000000-f308daa4e82c16019e0dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID723
ChEMBL IDCHEMBL1162495
KEGG Compound IDC00489
Pubchem Compound ID743
Pubchem Substance IDNot Available
ChEBI ID17859
Phenol-Explorer IDNot Available
DrugBank IDDB03553
HMDB IDHMDB00661
CRC / DFC (Dictionary of Food Compounds) IDHKS12-F:HKS12-F
EAFUS IDNot Available
Dr. Duke IDGLUTARIC-ACID
BIGG IDNot Available
KNApSAcK IDC00001184
HET IDGUA
Flavornet IDNot Available
GoodScent IDrw1248291
SuperScent IDNot Available
Wikipedia IDGlutaric acid
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
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.