Showing Compound Citronellyl anthranilate (FDB009193)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:27 UTC

Update date

2018-05-28 23:21:46 UTC

Primary ID

FDB009193

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Citronellyl anthranilate

Description

Citronellyl anthranilate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Citronellyl anthranilate.

CAS Number

68555-57-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Citronellyl anthranilic acid	Generator
2-Aminobenzoate	HMDB
3,7-Dimethyloct-6-enyl 2-aminobenzoate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-(2-aminobenzoate)	HMDB
6-Octen-1-ol, 3,7-dimethyl-, 2-aminobenzoate	HMDB
O-Aminobenzoic acid	HMDB
3,7-Dimethyloct-6-en-1-yl 2-aminobenzoic acid	Generator
Anthranilate	biospider
Anthranilic acid	biospider
O-aminobenzoic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	5	ALOGPS
logP	5.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	2.23	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	8	ChemAxon
Refractivity	85.01 m³·mol⁻¹	ChemAxon
Polarizability	32.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H25NO2

IUPAC name

3,7-dimethyloct-6-en-1-yl 2-aminobenzoate

InChI Identifier

InChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3

InChI Key

LSJVFMHIFWWGDY-UHFFFAOYSA-N

Isomeric SMILES

CC(CCOC(=O)C1=CC=CC=C1N)CCC=C(C)C

Average Molecular Weight

275.3859

Monoisotopic Molecular Weight

275.188529049

Classification

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Aromatic monoterpenoid
Benzoate ester
Monocyclic monoterpenoid
Benzoic acid or derivatives
Aniline or substituted anilines
Benzoyl
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
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
Predicted GC-MS	Citronellyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4900000000-e33b66f36c4c3a5ad1b9	Spectrum
Predicted GC-MS	Citronellyl 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	splash10-056r-0490000000-441d0ef74bf986ae4edf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-5920000000-89c5a4927181868e4337	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0q29-9300000000-2d4d820c7133e8bdf656	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2490000000-b894d45998fbd7509f8e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-7920000000-8d8c356b5d5cb87786df	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-998936f8493c00df96f9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-eea24882311fb034a161	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9310000000-8081f343081f304b9ef3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-cda295e2422a06c522fb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-2940000000-0c7a751677e5245efaf0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-8910000000-dea508961b7816e7b46a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ec-9500000000-ad776ace980b2f1eded2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

98418

ChEMBL ID

Not Available

KEGG Compound ID

C00108

Pubchem Compound ID

109467

Pubchem Substance ID

Not Available

ChEBI ID

16567

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32208

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

698

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

rw1004401

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