Bovine Metabolome Database: Showing metabocard for Monoisobutyl phthalic acid (BMDB0002056)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:50:31 UTC

Update Date

2020-04-22 15:09:34 UTC

BMDB ID

BMDB0002056

Secondary Accession Numbers

BMDB02056

Metabolite Identification

Common Name

Monoisobutyl phthalic acid

Description

Monoisobutyl 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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) ester	ChEBI
2-(Isobutoxycarbonyl)benzoic acid	ChEBI
Isobutyl hydrogen phthalate	ChEBI
MIBP	ChEBI
mono-Iso-butyl phthalate	ChEBI
Phthalic acid, monoisobutyl ester	ChEBI
1,2-Benzenedicarboxylate, mono(2-methylpropyl) ester	Generator
2-(Isobutoxycarbonyl)benzoate	Generator
Isobutyl hydrogen phthalic acid	Generator
mono-Iso-butyl phthalic acid	Generator
Phthalate, monoisobutyl ester	Generator
Monoisobutyl phthalate	Generator
Monoisobutyl phthalic acid	ChEBI

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

2-[(2-methylpropoxy)carbonyl]benzoic acid

Traditional Name

MIBP

CAS Registry Number

30833-53-5

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 Key

RZJSUWQGFCHNFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	2.88	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.08 m³·mol⁻¹	ChemAxon
Polarizability	22.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4910000000-ac2484b74eb5cfd5b690	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-6390000000-4ca9de5bf766a991b3dc	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0089-0930000000-d249a5cd21193a8a3cd2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-13d64e3eb0a1e3e235be	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0089-0930000000-3a306e5ce6ca6a0e9127	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-b4a2e5d94dccaced84c1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-6690000000-8f32418bd6ccde0549c0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9720000000-286cdd7561a043eef3d0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-6c3aca6817c2db6bb804	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1790000000-2d20ca2ec96d84986321	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0100-2910000000-46c6c191f37b2782021a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-6900000000-0d9a0ca1ebdbc964dac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-0940000000-827565da796a34bbd6b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-1900000000-bfe543859b406a2dae92	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-8cb1cf43ad6057fc27c8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0930000000-2a9d225bebcec6f94629	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6910000000-2ae4c65b2cf89d2dde5a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-c321d909ae49bc32f15a	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0002056

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022820

KNApSAcK ID

Not Available

Chemspider ID

83306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92272

PDB ID

Not Available

ChEBI ID

90038

References

Synthesis Reference

Ke, Changying. Esterification synthesis of diisobutyl phthalate. Huaxue Shijie (1986), 27(10), 440-2.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Monoisobutyl phthalic acid (BMDB0002056)

Structure for BMDB0002056 (Monoisobutyl phthalic acid)