Showing Compound MBP 1 (FDB012951)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:27 UTC

Update date

2019-11-26 03:07:48 UTC

Primary ID

FDB012951

Secondary Accession Numbers

FDB029357

Chemical Information

FooDB Name

MBP 1

Description

Monobutylphthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Monobutylphthalate has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make monobutylphthalate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monobutylphthalate.

CAS Number

143179-53-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
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	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H14O4

IUPAC name

2-(butoxycarbonyl)benzoic acid

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

Isomeric SMILES

CCCCOC(=O)C1=CC=CC=C1C(O)=O

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

Classification

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

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Biofluid and excreta:

Urine

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0002-2900000000-8b540fe8b986d5e981d2	2014-09-20	View Spectrum
Predicted GC-MS	MBP 1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-4900000000-0bd4c8a9079199664436	Spectrum
Predicted GC-MS	MBP 1, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5190000000-8ce12e65fc5416eb63c6	Spectrum
Predicted GC-MS	MBP 1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00b9-9700000000-2002a92aa776f731f547	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9200000000-bab0e6b59be9a589fdf8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-3a6c7d7f9113fed59174	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-3900000000-a00fe976c698b4ed6325	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0umj-5900000000-82639734b79004580e2b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udj-7900000000-a0eea15924ac087b77f8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-1a1e3d54f88fd157a5de	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0910000000-70714079ed7e95d6ef74	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00ou-9800000000-3e69e882204361a9a257	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00bc-3900000000-20330bc7cb80b4cf2ef2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-e14af552e9b8db2e9364	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-9000000000-ed8d9d8c1adcba78ab3e	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-2390000000-f41da427e765b1dd9871	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9740000000-cb5edfb11d260e7c31fd	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-b49c31617c73e9b8576e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1690000000-7e0e4445918862b4b063	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01di-1910000000-ce84303eee04f3918d73	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-6900000000-6436ac077fdf043a99e2	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-0950000000-d305caaad2e713bf407a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-b7daf95a5e27e7595028	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-b4e189df4806c2a3f6a1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-4950000000-9c4ed667a42f397ac54a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9700000000-55facdfeaed9d4e03bf6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-5f179b04881d20510473	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HNN50-L:HNN50-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound MBP 1 (FDB012951)

Structure for FDB012951 (MBP 1)