Showing metabocard for Monobutylphthalate (BMDB0096054)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:27 UTC
Update Date2020-04-22 18:55:46 UTC
BMDB IDBMDB0096054
Secondary Accession Numbers
  • BMDB96054
Metabolite Identification
Common NameMonobutylphthalate
DescriptionMonobutylphthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Monobutylphthalate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Monobutylphthalic acidGenerator
-N-Butyl-phthalateHMDB
2-(Butoxycarbonyl)benzoateHMDB
2-(Butoxycarbonyl)benzoic acidHMDB
Butyl hydrogen phthalateHMDB
mono-N-Butyl phthalateHMDB
MONOBUTYL phthalATEHMDB
Phthalic acid monobutyl esterHMDB
Phthalic acid, monobutyl esterHMDB
Monobutyl phthalate, copper (2+) saltHMDB
Monobutyl phthalate, potassium saltHMDB
Monobutyl phthalate, manganese (2+) saltHMDB
Monobutyl phthalate, sodium saltHMDB
Monobutyl phthalate, cobalt (2+) saltHMDB
Chemical FormulaC12H14O4
Average Molecular Weight222.2372
Monoisotopic Molecular Weight222.089208936
IUPAC Name2-(butoxycarbonyl)benzoic acid
Traditional Namemonobutyl phthalate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)C1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChI KeyYZBOVSFWWNVKRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP2.48ALOGPS
logP2.96ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.21 m³·mol⁻¹ChemAxon
Polarizability23.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013247
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012951
KNApSAcK IDNot Available
Chemspider ID8257
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMonobutyl phthalate
METLIN IDNot Available
PubChem Compound8575
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available