ContaminantDB: LINALYL ANTHRANILATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:24 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006317

Identification

Common Name

LINALYL ANTHRANILATE

Class

Small Molecule

Description

Linalyl anthranilate is used in food flavourin

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Linalyl anthranilic acid	Generator
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-hexenyl anthranilate	HMDB
1,5-Dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate	HMDB
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
3, 7-Dimethyl-1,6-octadien-3-yl, anthranilate	HMDB
3,7-Dimethyl-1,6-octadien-3-ol 2-aminobenzoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl O-aminobenzoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl, anthranilate	HMDB
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, O-aminobenzoate	HMDB
Anthranilic acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Anthranilic acid, linalyl ester	HMDB
FEMA 2637	HMDB
Linalyl 2-aminobenzoate	HMDB
Linalyl O-aminobenzoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-aminobenzoic acid	Generator

Chemical Formula

C₁₇H₂₃NO₂

Average Molecular Mass

273.370 g/mol

Monoisotopic Mass

273.173 g/mol

CAS Registry Number

7149-26-0

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7900000000-8b372620695c2c09d114	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1490000000-2ff0836fc2419ebb6d2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8930000000-e50baae1ab9a7bd24d2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-9200000000-78eff87cd6542ffe8881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2390000000-b3cb52c5e7311404b800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9780000000-114d30b05b01cf86ce94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-cc4fea34d9c8b24925bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2920000000-4c5685da91926f399908	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5900000000-de8bbb82b411d2ee1eaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-0a89e83f27a80cad237c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-4690000000-9f23e6e36ae70f498eca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9420000000-64dfe30866d851275fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-34859c653b65e95a9058	Spectrum