Showing Compound Isobutyl anthranilate (FDB013696)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:51 UTC

Update date

2018-05-29 01:06:59 UTC

Primary ID

FDB013696

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isobutyl anthranilate

Description

2-Methylpropyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl 2-aminobenzoate is a sweet, berry, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methylpropyl 2-aminobenzoate.

CAS Number

7779-77-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methylpropyl 2-aminobenzoate	db_source
2-Methylpropyl 2-aminobenzoic acid	Generator
Anthranilic acid, isobutyl ester	HMDB
Benzoic acid, 2-amino-, 2-methylpropyl ester	HMDB
FEMA 2182	HMDB
Isobutyl 2-aminobenzoate	HMDB
Isobutyl anthranilate	HMDB
Isobutyl anthranilic acid	Generator
Isobutyl O-aminobenzoate	HMDB
Isobutyl o-aminobenzoate	biospider

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.04	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	2.21	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	4	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	21.51 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

2-methylpropyl 2-aminobenzoate

InChI Identifier

InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

InChI Key

ILCLJQFCMRCPNM-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC(=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

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp13.5 169-170°	DFC
Charge	Not Available
Density	d 1.06	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	Isobutyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014i-4900000000-25d54d38a0f3ee44d350	Spectrum
GC-MS	Isobutyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-4900000000-f08f03c20e688b33bece	Spectrum
GC-MS	Isobutyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014i-4900000000-25d54d38a0f3ee44d350	Spectrum
GC-MS	Isobutyl anthranilate, non-derivatized, GC-MS Spectrum	splash10-014l-4900000000-f08f03c20e688b33bece	Spectrum
Predicted GC-MS	Isobutyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5900000000-32870126daeef08ab0ec	Spectrum
Predicted GC-MS	Isobutyl 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	splash10-054o-5900000000-34748e04c1faf29b4d6d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500000000-532bb7f7832a99d9c2bb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-6f6790fc052bccc560a0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-6f8239c636c78cf31d9f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-7900000000-55c0ee79cb29d1d3827a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-02b6824ab66132d172f8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-0c5af538f5d8f5344b05	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-4bf1d2732694b35d0521	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-bb1df16aab79a921996b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-49b0c1f1d170ce9b55f1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-8900000000-cd9e472b14a8645ee5cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-61e74956471a6c2dc910	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22923

ChEMBL ID

CHEMBL2263136

KEGG Compound ID

Not Available

Pubchem Compound ID

24515

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35072

CRC / DFC (Dictionary of Food Compounds) ID

BLS86-X:JFY98-A

EAFUS ID

1859

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

rw1008001

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

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