Showing metabocard for Monoisobutyl phthalic acid (BMDB0002056)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:31 UTC
Update Date2020-04-22 15:09:34 UTC
BMDB IDBMDB0002056
Secondary Accession Numbers
  • BMDB02056
Metabolite Identification
Common NameMonoisobutyl phthalic acid
DescriptionMonoisobutyl phthalic acid, also known as isobutyl hydrogen phthalate or MIBP, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a significant number of articles have been published on Monoisobutyl phthalic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) esterChEBI
2-(Isobutoxycarbonyl)benzoic acidChEBI
Isobutyl hydrogen phthalateChEBI
MIBPChEBI
mono-Iso-butyl phthalateChEBI
Phthalic acid, monoisobutyl esterChEBI
1,2-Benzenedicarboxylate, mono(2-methylpropyl) esterGenerator
2-(Isobutoxycarbonyl)benzoateGenerator
Isobutyl hydrogen phthalic acidGenerator
mono-Iso-butyl phthalic acidGenerator
Phthalate, monoisobutyl esterGenerator
Monoisobutyl phthalateGenerator
Monoisobutyl phthalic acidChEBI
Chemical FormulaC12H14O4
Average Molecular Weight222.2372
Monoisotopic Molecular Weight222.089208936
IUPAC Name2-[(2-methylpropoxy)carbonyl]benzoic acid
Traditional NameMIBP
CAS Registry Number30833-53-5
SMILES
CC(C)COC(=O)C1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChI KeyRZJSUWQGFCHNFS-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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP2.88ChemAxon
logS-2.4ALOGPS
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 Count5ChemAxon
Refractivity59.08 m³·mol⁻¹ChemAxon
Polarizability22.83 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 IDHMDB0002056
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022820
KNApSAcK IDNot Available
Chemspider ID83306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92272
PDB IDNot Available
ChEBI ID90038
References
Synthesis ReferenceKe, Changying. Esterification synthesis of diisobutyl phthalate. Huaxue Shijie (1986), 27(10), 440-2.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available