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Showing Compound alpha-Terpinyl anthranilate (FDB017262)

Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2015-07-20 23:37:05 UTC
Primary IDFDB017262
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Terpinyl anthranilate
Descriptionalpha-Terpinyl anthranilate, also known as a-terpinyl anthranilic acid, 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 alpha-Terpinyl anthranilate.
CAS Number14481-52-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Terpinyl anthranilateGenerator
a-Terpinyl anthranilic acidGenerator
alpha-Terpinyl anthranilic acidGenerator
Α-terpinyl anthranilateGenerator
Α-terpinyl anthranilic acidGenerator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl anthranilateHMDB
FEMA 3048HMDB
P-Menth-1-en-8-yl 2-aminobenzoateHMDB
P-Menth-1-en-8-yl anthranilateHMDB
P-Mentha-1-en-8-yl 2-aminobenzoateHMDB
Terpinyl 2-aminobenzoateHMDB
Terpinyl anthranilateHMDB
Terpinyl O-aminobenzoateHMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoic acidGenerator
Alpha-terpinyl anthranilatebiospider
Terpinyl o-aminobenzoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.77ALOGPS
logP4.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.98 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H23NO2
IUPAC name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate
InChI IdentifierInChI=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 KeyUHUIKPAIJHOKNF-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC(CC1)C(C)(C)OC(=O)C1=CC=CC=C1N
Average Molecular Weight273.37
Monoisotopic Molecular Weight273.172878985
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.69%; H 8.48%; N 5.12%; O 11.71%DFC
Melting PointNot Available
Boiling PointBp 365°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.06DFC
Refractive Indexn20D 1.4830DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Terpinyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-7900000000-76af6be5279687cd1679Spectrum
Predicted GC-MSalpha-Terpinyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1490000000-36f4fd7cdfc5d7502b362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-6930000000-82cbca0213e059f39e172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g6r-9300000000-deea19e80fb0f36be0e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2390000000-af0daa0a2de322f256982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9770000000-67e89ec58c870dac36b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9700000000-994b805febfef85a5f5d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0076-9580000000-3b41f69d218e21083e642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-4090000000-e19c7f17c9576176c19d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-d8cd0a583bd65a41004e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-af028b0f132dbb350d152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-2920000000-4e1adf5d162ac4a6788e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9500000000-28cd059559bdf85dbad62021-09-24View Spectrum
NMRNot Available
ChemSpider ID55638
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61746
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38051
CRC / DFC (Dictionary of Food Compounds) IDJQJ06-Z:KWW12-M
EAFUS ID3612
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034821
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange blossom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference