Butanoic acid, sodium salt (CHEM010391)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:21:42 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010391
Identification
Common NameButanoic acid, sodium salt
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butanoic acid, sodium saltChEBI
Butanoic acid, sodium salt (1:1)ChEBI
Butyrate sodiumChEBI
Butyric acid sodium saltChEBI
Butyric acid, sodium saltChEBI
Sodium N-butyrateChEBI
Sodium propanecarboxylateChEBI
Butanoate, sodium saltGenerator
Butanoate, sodium salt (1:1)Generator
Butyric acid sodiumGenerator
Butyrate sodium saltGenerator
Butyrate, sodium saltGenerator
Sodium N-butyric acidGenerator
Sodium propanecarboxylic acidGenerator
Sodium butyric acidGenerator
Sodium;butanoic acidGenerator
Butyrate, sodiumMeSH
Magnesium butyrateMeSH
Sodium butyrateMeSH
Butyrate, magnesiumMeSH
Acid, butyricMeSH
Butanoic acidMeSH
Magnesium dibutyrateMeSH
Acid, butanoicMeSH
Dibutyrate, magnesiumMeSH
Butyric acidMeSH
Butyric acid magnesium saltMeSH
Chemical FormulaC4H7NaO2
Average Molecular Mass110.088 g/mol
Monoisotopic Mass110.034 g/mol
CAS Registry Number156-54-7
IUPAC Namesodium butanoate
Traditional Namesodium butyrate
SMILES[Na+].CCCC([O-])=O
InChI IdentifierInChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1
InChI KeyMFBOGIVSZKQAPD-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentFatty acids and conjugates
Alternative Parents
Substituents
  • Fatty acid
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility168 g/LALOGPS
logP1.16ALOGPS
logP0.92ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)4.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.71 m³·mol⁻¹ChemAxon
Polarizability8.8 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-044l-9300000000-4ab56024b122e6b62c0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-9100000000-422219b3d5fea8d576a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-8d0a0b15bd9e2318c0e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-b8d282a84c9eb915b2c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-d01d39abba3260c7c865Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9000000000-0120d4f9129e2caa8080Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSodium_butyrate
Chemspider IDNot Available
ChEBI ID64103
PubChem Compound ID9080
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12840228
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21593570
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21699495
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21947091
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21984169
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22024383
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22067609
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22160140
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22228088
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22246241
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22253909
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22273669
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22288569
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22293191
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22338096
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22353286
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22381755