Bovine Metabolome Database: Showing metabocard for Monobutylphthalate (BMDB0096054)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:00:27 UTC

Update Date

2020-04-22 18:55:46 UTC

BMDB ID

BMDB0096054

Secondary Accession Numbers

BMDB96054

Metabolite Identification

Common Name

Monobutylphthalate

Description

Monobutylphthalate 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monobutylphthalic acid	Generator
-N-Butyl-phthalate	HMDB
2-(Butoxycarbonyl)benzoate	HMDB
2-(Butoxycarbonyl)benzoic acid	HMDB
Butyl hydrogen phthalate	HMDB
mono-N-Butyl phthalate	HMDB
MONOBUTYL phthalATE	HMDB
Phthalic acid monobutyl ester	HMDB
Phthalic acid, monobutyl ester	HMDB
Monobutyl phthalate, copper (2+) salt	HMDB
Monobutyl phthalate, potassium salt	HMDB
Monobutyl phthalate, manganese (2+) salt	HMDB
Monobutyl phthalate, sodium salt	HMDB
Monobutyl phthalate, cobalt (2+) salt	HMDB

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

2-(butoxycarbonyl)benzoic acid

Traditional Name

monobutyl phthalate

CAS Registry Number

Not 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 Key

YZBOVSFWWNVKRJ-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

Not Available

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	2.48	ALOGPS
logP	2.96	ChemAxon
logS	-2.5	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	6	ChemAxon
Refractivity	59.21 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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	splash10-0002-4900000000-0bd4c8a9079199664436	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5190000000-8ce12e65fc5416eb63c6	View in MoNA
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 - 75V, Negative	splash10-00b9-9700000000-2002a92aa776f731f547	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9200000000-bab0e6b59be9a589fdf8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-3a6c7d7f9113fed59174	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-3900000000-a00fe976c698b4ed6325	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0umj-5900000000-82639734b79004580e2b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udj-7900000000-a0eea15924ac087b77f8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-1a1e3d54f88fd157a5de	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0910000000-70714079ed7e95d6ef74	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00ou-9800000000-3e69e882204361a9a257	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00bc-3900000000-20330bc7cb80b4cf2ef2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-e14af552e9b8db2e9364	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-9000000000-ed8d9d8c1adcba78ab3e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-2390000000-f41da427e765b1dd9871	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9740000000-cb5edfb11d260e7c31fd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-b49c31617c73e9b8576e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1690000000-7e0e4445918862b4b063	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01di-1910000000-ce84303eee04f3918d73	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-6900000000-6436ac077fdf043a99e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-0950000000-d305caaad2e713bf407a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-b7daf95a5e27e7595028	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-b4e189df4806c2a3f6a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-4950000000-9c4ed667a42f397ac54a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9700000000-55facdfeaed9d4e03bf6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-5f179b04881d20510473	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0002-2900000000-8b540fe8b986d5e981d2	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

HMDB0013247

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012951

KNApSAcK ID

Not Available

Chemspider ID

8257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Monobutyl phthalate

METLIN ID

Not Available

PubChem Compound

8575

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Monobutylphthalate (BMDB0096054)

Structure for BMDB0096054 (Monobutylphthalate)