Showing Compound Card for Butyric acid (CDB006337)

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Record Information
Version1.0
Created at2020-09-11 15:49:34 UTC
Updated at2022-12-13 23:36:27 UTC
CannabisDB IDCDB006337
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameButyric acid
DescriptionButyric acid, also known as butanoic acid or butyrate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Butyric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Butyric acid is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Butanoic acidChEBI
1-Butyric acidChEBI
1-Propanecarboxylic acidChEBI
4:0ChEBI
Acide butanoiqueChEBI
Acide butyriqueChEBI
Butanic acidChEBI
ButanoateChEBI
Butanoic acidChEBI
Butoic acidChEBI
ButtersaeureChEBI
C4:0ChEBI
CH3-[CH2]2-COOHChEBI
Ethylacetic acidChEBI
N-Butanoic acidChEBI
N-Butyric acidChEBI
Propanecarboxylic acidChEBI
Propylformic acidChEBI
ButyrateKegg
1-ButanoateGenerator
1-ButyrateGenerator
1-PropanecarboxylateGenerator
ButanateGenerator
ButoateGenerator
EthylacetateGenerator
N-ButanoateGenerator
N-ButyrateGenerator
PropanecarboxylateGenerator
PropylformateGenerator
Honey robberHMDB
Kyselina maselnaHMDB
Butyrate, magnesiumHMDB
Magnesium butyrateHMDB
Acid, butyricHMDB
Butyrate, sodiumHMDB
Dibutyrate, magnesiumHMDB
Magnesium dibutyrateHMDB
Sodium butyrateHMDB
Acid, butanoicHMDB
Butyric acid magnesium saltHMDB
Butyric acid, sodium saltHMDB
FA(4:0)HMDB
Butyric acidKEGG
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namebutanoic acid
Traditional Namebutyric acid
CAS Registry NumberNot Available
SMILES
CCCC(O)=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChI KeyFERIUCNNQQJTOY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 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
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
logP0.78ALOGPS
logP0.92ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)4.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.87 m³·mol⁻¹ChemAxon
Polarizability9.22 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)splash10-03di-9000000000-5338ff8a9c4e59150aba2014-09-20View Spectrum
GC-MSButyric acid, non-derivatized, GC-MS Spectrumsplash10-03dl-9000000000-6dc57ea0c6b21d3f8aa1Spectrum
GC-MSButyric acid, non-derivatized, GC-MS Spectrumsplash10-03dl-9000000000-032fc35b394786b5896aSpectrum
GC-MSButyric acid, non-derivatized, GC-MS Spectrumsplash10-03dl-9000000000-6dc57ea0c6b21d3f8aa1Spectrum
GC-MSButyric acid, non-derivatized, GC-MS Spectrumsplash10-03dl-9000000000-032fc35b394786b5896aSpectrum
Predicted GC-MSButyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9000000000-a7792b54320e7c859731Spectrum
Predicted GC-MSButyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9100000000-d125b331c4a6d37648a1Spectrum
Predicted GC-MSButyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButyric acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-000i-9000000000-7f461db56bfd8568ec712012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-000i-9000000000-66f857fa612f773837bc2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-000i-9000000000-e6689b2e6bf21570b9342012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-03dl-9000000000-b2ffa7d67b2466dea94f2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-03dl-9000000000-7467bf19c64fd3f511052012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-000i-9000000000-9ae015043b014b3c93d92012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-000i-9000000000-e30b3c6bd6218b9b49e12012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-000i-9000000000-efbb0e35a19a1713240b2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-9ae015043b014b3c93d92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-e30b3c6bd6218b9b49e12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-efbb0e35a19a1713240b2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-acb5cf0017a9ee680dd82015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-812e24462a71dccb0fec2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f9d30338ca1ee94099642015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-9d749b6b6cf2f93a8f852015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9000000000-ee742730266fb49977772015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-88fc445cddcb726e93d82015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4b3590a18d40d4d58a012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9000000000-140190568a3f2b3c6f012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-1f7dab1fbd0179ef6d172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-020fcfb652dc5a6f30362021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3e4b1bc1291a3fbf86c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1f57e9adb6de1499caf52021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, 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 Quantified0.0211 mg/g dry wt
    • David S. Wishart,...
 details
GabriolaDetected and Quantified0.0121 mg/g dry wt
    • David S. Wishart,...
 details
Island HoneyDetected and Quantified0.0160 mg/g dry wt
    • David S. Wishart,...
 details
QuadraDetected and Quantified0.00560 mg/g dry wt
    • David S. Wishart,...
 details
Sensi StarDetected and Quantified0.0262 mg/g dry wt
    • David S. Wishart,...
 details
Tangerine DreamDetected and Quantified0.0362 mg/g dry wt
    • David S. Wishart,...
 details
HMDB IDHMDB0000039
DrugBank IDDB03568
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031031
KNApSAcK IDC00001180
Chemspider ID259
KEGG Compound IDC00246
BioCyc IDBUTYRIC_ACID
BiGG ID34376
Wikipedia LinkButyric_acid
METLIN ID107
PubChem Compound264
PDB IDNot Available
ChEBI ID30772
References
General ReferencesNot Available