Showing Compound Monomethyl phthalate (FDB022858)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:39 UTC

Update date

2015-07-21 06:57:24 UTC

Primary ID

FDB022858

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Monomethyl phthalate

Description

Monomethyl phthalate 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 Monomethyl phthalate.

CAS Number

4376-18-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2-Benzenedicarboxylic acid monomethyl ester	MeSH, HMDB
2-(Methoxycarbonyl)benzoate	HMDB, Generator
2-(Methoxycarbonyl)benzoic acid	HMDB
Methyl hydrogen phthalate	HMDB
Methyl phthalate	HMDB
Monomethyl 1,2-benzenedicarboxylate	HMDB
Monomethyl phthalate	MeSH
Monomethyl phthalic acid	Generator
O-(Methoxycarbonyl)benzoate	HMDB
O-(methoxycarbonyl)benzoate	hmdb

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.63	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-6.9	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	3	ChemAxon
Refractivity	45.34 m³·mol⁻¹	ChemAxon
Polarizability	16.88 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

C9H8O4

IUPAC name

2-(methoxycarbonyl)benzoic acid

InChI Identifier

InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

InChI Key

FNJSWIPFHMKRAT-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C1=CC=CC=C1C(O)=O

Average Molecular Weight

180.1574

Monoisotopic Molecular Weight

180.042258744

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
Methyl ester
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

Biological location:

Biofluid and excreta:

Role

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0ufr-9400000000-0563d9ffe58f40e5046c	2014-09-20	View Spectrum
Predicted GC-MS	Monomethyl phthalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06rt-4900000000-7ecedc5a0ae37b95fb89	Spectrum
Predicted GC-MS	Monomethyl phthalate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-9740000000-01768b5a1dd9f429bc59	Spectrum
Predicted GC-MS	Monomethyl 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 - 45V, Positive	splash10-01ot-0900000000-65098170b3784885cf3e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-1900000000-eb93036cba5677f432e4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01ot-0900000000-6757db1ade89e1c39c0f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-bfa80ccf09eb7547a421	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00r2-6900000000-7e7becd99ce7a415a27a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014j-9300000000-85d661af2d7811973328	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0900000000-e16e03b30bfbb5c3e6f0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00b9-9400000000-d46f471c7dd86ce167d8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00fu-9800000000-94470b2ac4d094b65956	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0900000000-f0a6ee4ef8d00d665066	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4i-0900000000-f5d8dcb50914d6dec34c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0abc-3900000000-4cbbe5ea3080e1835e8b	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-a30afed48b4abca44a75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0900000000-6c900681bbe7b512eb7b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-894c68b2baa026fb0ba0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-9ffa6bd1a11cb78d8eeb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0900000000-56be31444cf112d7c4a3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-2900000000-bba5768c32c4e6274e8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0900000000-cc0e0c22916327043a55	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0900000000-782a28b988f8b2a279d7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-3b0ed44720a2090fc9b0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-3900000000-6ec50e9028830ab6da82	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9500000000-da5c1bf0509aad044937	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-79b57c4c262a25bff431	2021-09-22	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

19207

ChEMBL ID

CHEMBL243609

KEGG Compound ID

Not Available

Pubchem Compound ID

20392

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02130

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

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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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

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Monomethyl phthalate (FDB022858)

Structure for FDB022858 (Monomethyl phthalate)