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Showing Compound Sodium (4-methoxybenzoyloxy)acetate (FDB010272)

Record Information
Version1.0
Creation date2010-04-08 22:09:02 UTC
Update date2025-11-18 23:19:02 UTC
Primary IDFDB010272
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium (4-methoxybenzoyloxy)acetate
DescriptionSodium (4-methoxybenzoyloxy)acetate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Sodium (4-methoxybenzoyloxy)acetate.
CAS Number17114-82-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Sodium (4-methoxybenzoyloxy)acetic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.54 g/LALOGPS
logP1.32ALOGPS
logP1.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area75.66 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.47 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H9NaO5
IUPAC namesodium 2-(4-methoxybenzoyloxy)acetate
InChI IdentifierInChI=1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChI KeyDCRRSNRLZYMWBH-UHFFFAOYSA-M
Isomeric SMILES[Na+].COC1=CC=C(C=C1)C(=O)OCC([O-])=O
Average Molecular Weight232.167
Monoisotopic Molecular Weight232.03476767
Classification
Description Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Organic salt
  • Carbonyl group
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-5890000000-be379677a146778e32112019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1910000000-01ad51bcd9fa62b680492019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-b5a683808313d3e728e92019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-e5c3c37f0a5693ac1e6e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0490000000-8c89955666e3476125792019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057l-9810000000-8306da790031935b43c82019-02-23View Spectrum
NMRNot Available
ChemSpider ID23350061
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID56844155
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3454
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1039151
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
Flavours
FlavorCitations
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brown
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference