Showing Compound Ethyl N-methylanthranilate (FDB011905)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:53 UTC

Update date

2018-05-28 23:32:24 UTC

Primary ID

FDB011905

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl N-methylanthranilate

Description

Ethyl N-methylanthranilate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl N-methylanthranilate is a sweet, mandarin, and petitgrain tasting compound. Based on a literature review very few articles have been published on Ethyl N-methylanthranilate.

CAS Number

35472-56-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl N-methylanthranilic acid	Generator
Benzoic acid, 2-(methylamino)-, ethyl ester	HMDB
Ethy N-methylanthranilate	HMDB
Ethyl 2-(methylamino)benzoate	HMDB
Ethyl 2-(methylamino)benzoic acid	Generator
Ethyl methyl anthranilate	manual
Ethyl N-methylanthranilate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.62 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.46	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.03 m³·mol⁻¹	ChemAxon
Polarizability	19.69 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	No	ChemAxon

Chemical Formula

C10H13NO2

IUPAC name

ethyl 2-(methylamino)benzoate

InChI Identifier

InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3

InChI Key

WBSWYVBUGLBCOV-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC

Average Molecular Weight

179.2157

Monoisotopic Molecular Weight

179.094628665

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

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 67.02%; H 7.31%; N 7.82%; O 17.85%	DFC
Melting Point	Mp 39°	DFC
Boiling Point	Bp45 172-175°	DFC
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
Predicted GC-MS	Ethyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-2900000000-c8adf6247d12526c9788	Spectrum
Predicted GC-MS	Ethyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-adb59324c3a66cea87f0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-6fd517e0a489fbbc24af	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kcr-9800000000-01b5d7dfcc0915d8cfa0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-2ab5e576935ef7e90e66	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057i-1900000000-db7e314b21e83a8bbce1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-7900000000-3bc9150084ef82c99a0f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a6800a2ecbda24cf0ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-2e592af475bc958c9d1a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9600000000-8f8fb96c2d72521b291f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-102de387f24e16d02534	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-be2cd8095904e9e5887e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-9d7c1dacdcf17f684885	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23350909

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

101365

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33763

CRC / DFC (Dictionary of Food Compounds) ID

FCT07-M:HBR54-D

EAFUS ID

1252

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

rw1022841

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

Flavor	Citations
soft	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mandarin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petitgrain	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.