Showing Compound Butyl anthranilate (FDB015869)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:06 UTC

Update date

2018-05-29 01:22:55 UTC

Primary ID

FDB015869

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl anthranilate

Description

Butyl 2-aminobenzoate, also known as butyl O-aminobenzoic acid or N-butyl anthranilate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Butyl 2-aminobenzoate is a sweet, berry, and floral tasting compound. Based on a literature review a small amount of articles have been published on Butyl 2-aminobenzoate.

CAS Number

7756-96-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Aminobenzoate butyl ester	Generator
2-Aminobenzoic acid butyl ester	ChEBI
2-Aminobenzoic acid, butyl ester	HMDB
Anthranilate, butyl ester	Generator
Anthranilic acid, butyl ester	ChEBI
Anthranilic acid, butyl ester (6ci,7ci,8ci)	HMDB
Benzoic acid, 2-amino-, butyl ester	HMDB
Butyl 2-aminobenzoate	ChEBI
Butyl 2-aminobenzoic acid	Generator
Butyl anthranilate	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	2.87	ALOGPS
logP	3.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	2.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.66 m³·mol⁻¹	ChemAxon
Polarizability	21.76 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

C11H15NO2

IUPAC name

butyl 2-aminobenzoate

InChI Identifier

InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3

InChI Key

HUIYGGQINIVDNW-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(=O)C1=CC=CC=C1N

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

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
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:86192 )
benzoate ester (CHEBI:86192 )

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 182°	DFC
Charge	Not Available
Density	d 1.07	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 68.37%; H 7.82%; N 7.25%; O 16.56%	DFC
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
GC-MS	Butyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-6900000000-ceecfd3b19c6914b9e26	Spectrum
GC-MS	Butyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-5900000000-4452e06b242602a8f0eb	Spectrum
GC-MS	Butyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-6900000000-ceecfd3b19c6914b9e26	Spectrum
GC-MS	Butyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-5900000000-4452e06b242602a8f0eb	Spectrum
Predicted GC-MS	Butyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4900000000-d407acf0f1fda854fd8a	Spectrum
Predicted GC-MS	Butyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Butyl anthranilate, 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	splash10-002f-2900000000-6b415a31d361753afcd2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9700000000-599d329ddc1fa477acce	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0q2c-9200000000-d96893fd8f73f2fcdd45	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3900000000-6fc694bb0acee8fbea41	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-7900000000-59f571b84f508dae2e46	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-adb617347441688593fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-5f7d5ae38e90d5ae9623	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fc34fc84ea93d3cd8b6c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-cedf4ad610ed0336e9dc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-479e631513ec7ee69464	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-e83b7aec9e0aa95f385d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105863

ChEMBL ID

CHEMBL1558498

KEGG Compound ID

Not Available

Pubchem Compound ID

24433

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36906

CRC / DFC (Dictionary of Food Compounds) ID

BLS86-X:KKC95-L

EAFUS ID

397

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

rw1028631

SuperScent ID

24433

Wikipedia ID

Not Available

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape	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.
plum	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	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.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.