Showing Compound Linalyl anthranilate (FDB002297)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2018-05-28 23:08:05 UTC

Primary ID

FDB002297

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl anthranilate

Description

Linalyl 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 Linalyl anthranilate.

CAS Number

7149-26-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1, 6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl O-aminobenzoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate	biospider
1,5-Dimethyl-1-vinyl-4-hexenyl anthranilate	HMDB
1,5-Dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate	HMDB
1,5-dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate	biospider
1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-(2-aminobenzoate)	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, O-aminobenzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, o-aminobenzoate	biospider

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	2.18	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	7	ChemAxon
Refractivity	84.73 m³·mol⁻¹	ChemAxon
Polarizability	31.1 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

C17H23NO2

IUPAC name

3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate

InChI Identifier

InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3

InChI Key

WHIJSULEEDNKPD-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1N)C=C

Average Molecular Weight

273.37

Monoisotopic Molecular Weight

273.172878985

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

Source:

Biological:

Animal

Biological location:

Cell and elements:

Extracellular

Subcellular:

Biofluid and excreta:

Feces

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

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Property	Value	Reference
Boiling Point	Not Available
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 74.69%; H 8.48%; N 5.12%; O 11.71%	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
Predicted GC-MS	Linalyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-7900000000-8b372620695c2c09d114	Spectrum
Predicted GC-MS	Linalyl 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	splash10-00di-1490000000-2ff0836fc2419ebb6d2f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8930000000-e50baae1ab9a7bd24d2f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-9200000000-78eff87cd6542ffe8881	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2390000000-b3cb52c5e7311404b800	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9780000000-114d30b05b01cf86ce94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-cc4fea34d9c8b24925bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2920000000-4c5685da91926f399908	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5900000000-de8bbb82b411d2ee1eaa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-0a89e83f27a80cad237c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-4690000000-9f23e6e36ae70f498eca	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9420000000-64dfe30866d851275fb1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-34859c653b65e95a9058	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22005

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

23535

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30433

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO38-N

EAFUS ID

2042

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

rw1015571

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
blossom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
linalool	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.