Record Information
Version1.0
Created at2020-09-11 15:49:30 UTC
Updated at2022-12-13 23:36:27 UTC
CannabisDB IDCDB006335
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePropionic acid
DescriptionPropionic acid, also known as acide propanoique or propionate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. Propionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propionic acid exists in all living species, ranging from bacteria to humans. Propionic acid is a pungent, rancid, and soy tasting compound. Outside of the human body, Propionic acid has been detected, but not quantified in, several different foods, such as black walnuts, sour cherries, chicory roots, globe artichokes, and highbush blueberries. This could make propionic acid a potential biomarker for the consumption of these foods. Propionic acid is a potentially toxic compound.
Structure
Thumb
Synonyms
ValueSource
Acide propanoiqueChEBI
Acide propioniqueChEBI
CarboxyethaneChEBI
CH3-CH2-COOHChEBI
Ethanecarboxylic acidChEBI
Ethylformic acidChEBI
Metacetonic acidChEBI
Methylacetic acidChEBI
PAChEBI
Propanoic acidChEBI
Propioic acidChEBI
PropionsaeureChEBI
Propoic acidChEBI
Pseudoacetic acidChEBI
PropionateKegg
EthanecarboxylateGenerator
EthylformateGenerator
MetacetonateGenerator
MethylacetateGenerator
PropanoateGenerator
PropioateGenerator
PropoateGenerator
PseudoacetateGenerator
AdofeedHMDB
Antischim bHMDB
LuprosilHMDB
MonoPropHMDB
PropanateHMDB
PropcornHMDB
PropkornHMDB
ProzoinHMDB
Toxi-checkHMDB
Propionic acid, zinc saltHMDB
Potassium propionateHMDB
Chromium propionateHMDB
Lithium propanoateHMDB
Zinc propionateHMDB
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Namepropanoic acid
Traditional Namepropanoic acid
CAS Registry NumberNot Available
SMILES
CCC(O)=O
InChI Identifier
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChI KeyXBDQKXXYIPTUBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic 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
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.31ALOGPS
logP0.48ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.27 m³·mol⁻¹ChemAxon
Polarizability7.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00b9-9000000000-0bb3297c4159bed2316e2014-09-20View Spectrum
GC-MSPropionic acid, non-derivatized, GC-MS Spectrumsplash10-004i-9000000000-51f674be972a6c17185bSpectrum
GC-MSPropionic acid, non-derivatized, GC-MS Spectrumsplash10-004i-9000000000-691dcd080b30c9898350Spectrum
GC-MSPropionic acid, non-derivatized, GC-MS Spectrumsplash10-004i-9000000000-51f674be972a6c17185bSpectrum
GC-MSPropionic acid, non-derivatized, GC-MS Spectrumsplash10-004i-9000000000-691dcd080b30c9898350Spectrum
Predicted GC-MSPropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9000000000-abf322c73e6badb078bfSpectrum
Predicted GC-MSPropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9100000000-cbfe9e32208652e70047Spectrum
Predicted GC-MSPropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropionic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-9000000000-1af60fc458a7f351a9b02012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9000000000-aa6e765fc867ac8be6412012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-27e0b790e192d13044492012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-004i-9000000000-51f674be972a6c17185b2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-004i-9000000000-90d9e0181596093a2f852012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-00di-9000000000-bdd7baa3d1bda886fb772012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-00di-9000000000-e73379c8765802cf32282012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-00di-9000000000-d6832c04c8b2ca0fdfa32012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-00di-9000000000-d0c93844dbfaed791bb02012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-bdd7baa3d1bda886fb772017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-e73379c8765802cf32282017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-d6832c04c8b2ca0fdfa32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-9000000000-d0c93844dbfaed791bb02017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-47364fadf00a5a2b7e932015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-76fad523c005a65102642015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-a1c0234da57ff32c6e122015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-47364fadf00a5a2b7e932015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-76fad523c005a65102642015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-a1c0234da57ff32c6e122015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-db59da781a70634d25262015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-bea4ff21e6ab6c6644122015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-782832f8f5ab85f2ef4f2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-db59da781a70634d25262015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-bea4ff21e6ab6c6644122015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-782832f8f5ab85f2ef4f2015-05-27View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Alien DawgDetected and Quantified0.00929 mg/g dry wt
    • David S. Wishart,...
details
GabriolaDetected and Quantified0.0188 mg/g dry wt
    • David S. Wishart,...
details
Island HoneyDetected and Quantified0.0195 mg/g dry wt
    • David S. Wishart,...
details
QuadraDetected and Quantified0.0182 mg/g dry wt
    • David S. Wishart,...
details
Sensi StarDetected and Quantified0.0238 mg/g dry wt
    • David S. Wishart,...
details
Tangerine DreamDetected and Quantified0.00249 mg/g dry wt
    • David S. Wishart,...
details
HMDB IDHMDB0000237
DrugBank IDDB03766
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031132
KNApSAcK IDC00044287
Chemspider ID1005
KEGG Compound IDC00163
BioCyc IDPROPIONATE
BiGG ID34098
Wikipedia LinkPropionic acid
METLIN ID3215
PubChem Compound1032
PDB IDNot Available
ChEBI ID30768
References
General ReferencesNot Available