ContaminantDB: ALPHA-TERPINYL ANTHRANILATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:14 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007622

Identification

Common Name

ALPHA-TERPINYL ANTHRANILATE

Class

Small Molecule

Description

alpha-Terpinyl anthranilate is a flavouring ingredient with a complex fruity odour and bitter taste.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Terpinyl anthranilate	Generator
a-Terpinyl anthranilic acid	Generator
alpha-Terpinyl anthranilic acid	Generator
Α-terpinyl anthranilate	Generator
Α-terpinyl anthranilic acid	Generator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl anthranilate	HMDB
FEMA 3048	HMDB
P-Menth-1-en-8-yl 2-aminobenzoate	HMDB
P-Menth-1-en-8-yl anthranilate	HMDB
P-Mentha-1-en-8-yl 2-aminobenzoate	HMDB
Terpinyl 2-aminobenzoate	HMDB
Terpinyl anthranilate	HMDB
Terpinyl O-aminobenzoate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoic acid	Generator

Chemical Formula

C₁₇H₂₃NO₂

Average Molecular Mass

273.370 g/mol

Monoisotopic Mass

273.173 g/mol

CAS Registry Number

14481-52-8

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate

Traditional Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate

SMILES

CC1=CCC(CC1)C(C)(C)OC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3

InChI Key

UHUIKPAIJHOKNF-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
P-menthane 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	0.011 g/L	ALOGPS
logP	4.77	ALOGPS
logP	4.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	19.39	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	82.98 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	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-7900000000-76af6be5279687cd1679	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-1490000000-36f4fd7cdfc5d7502b36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-6930000000-82cbca0213e059f39e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g6r-9300000000-deea19e80fb0f36be0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2390000000-af0daa0a2de322f25698	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9770000000-67e89ec58c870dac36b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9700000000-994b805febfef85a5f5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0076-9580000000-3b41f69d218e21083e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-4090000000-e19c7f17c9576176c19d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-d8cd0a583bd65a41004e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0390000000-af028b0f132dbb350d15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-2920000000-4e1adf5d162ac4a6788e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-28cd059559bdf85dbad6	Spectrum