Showing Compound Monoethyl phthalate (FDB022852)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:34 UTC

Update date

2018-05-02 12:45:20 UTC

Primary ID

FDB022852

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Monoethyl phthalate

Description

Monoethyl phthalate, also known as metp, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Monoethyl phthalate is an extremely weak basic (essentially neutral) compound (based on its pKa). Monoethyl phthalate is a potentially toxic compound.

CAS Number

2306-33-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
MEtP	ChEBI
Phthalic acid monoethyl ester	ChEBI
Phthalate monoethyl ester	Generator
Monoethyl phthalic acid	Generator
2-(Ethoxycarbonyl)benzoate	HMDB
2-(Ethoxycarbonyl)benzoic acid	HMDB
14C-Monoethyl phthalate	MeSH, HMDB

Predicted Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.99	ChemAxon
logS	-2	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	4	ChemAxon
Refractivity	50.09 m³·mol⁻¹	ChemAxon
Polarizability	18.96 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

C10H10O4

IUPAC name

2-(ethoxycarbonyl)benzoic acid

InChI Identifier

InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

InChI Key

YWWHKOHZGJFMIE-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1C(O)=O

Average Molecular Weight

194.184

Monoisotopic Molecular Weight

194.057908808

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

dicarboxylic acid monoester (CHEBI:70973 )
ethyl ester (CHEBI:70973 )
phthalate ester (CHEBI:70973 )

Ontology

Physiological effect

Health effect:

Health condition:

Pregnancy

Disposition

Biological location:

Biofluid and excreta:

Role

Industrial application:

Biological role:

Metabolite

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
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)	splash10-0002-3900000000-6be1b202beedc9e2f7bb	2014-09-20	View Spectrum
Predicted GC-MS	Monoethyl phthalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-2900000000-9485da16793404440a4d	Spectrum
Predicted GC-MS	Monoethyl phthalate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-7950000000-df66d7e474b2aafe512b	Spectrum
Predicted GC-MS	Monoethyl phthalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00dj-0900000000-7184720c787659f6ce3f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00dj-0900000000-7caa3692e7c497a561fe	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0007-0900000000-e3be2058874e4c54fcba	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0900000000-c1875e3853edd9c77c79	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-006t-0900000000-ed9b6f54a127b19a848a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-002b-0900000000-680192921fe7c95759a4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-002b-0900000000-2659d3b8194bd70238c3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00dj-0900000000-7184720c787659f6ce3f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-00dj-0900000000-7caa3692e7c497a561fe	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0007-0900000000-e3be2058874e4c54fcba	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-bcac77a38e977b4d8e6f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-576d07318ff410e939e4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-0d79875f59bc643d940b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-0900000000-c173a682384a3e4ce72e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-1900000000-e831a6f904fea172c813	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-7900000000-ada3cc1476b2baa0c222	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0900000000-b49a354bdefc4b90730e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0900000000-8d53a9c546f12ecf4e33	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-1c31c607d2c356d682bc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-cdd9e8d7ae56c220b565	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-8900000000-5bb135ce61ef2c8625a8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-71521d25edc345facd86	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

67856

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

75318

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02120

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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 Monoethyl phthalate (FDB022852)

Structure for FDB022852 (Monoethyl phthalate)