Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2018-05-28 23:08:05 UTC
Primary IDFDB002297
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl anthranilate
DescriptionIt is used in food flavouring.
CAS Number7149-26-0
Structure
Thumb
Synonyms
SynonymSource
Linalyl anthranilic acidGenerator
1, 6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoateHMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl O-aminobenzoateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl anthranilateHMDB
1,5-Dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-(2-aminobenzoate)HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, O-aminobenzoateHMDB
3, 7-Dimethyl-1,6-octadien-3-yl, anthranilateHMDB
3,7-Dimethyl-1,6-octadien-3-ol 2-aminobenzoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl O-aminobenzoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl, anthranilateHMDB
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, O-aminobenzoateHMDB
Anthranilic acid, 1, 5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Anthranilic acid, linalyl esterHMDB
FEMA 2637HMDB
Linalyl 2-aminobenzoateHMDB
Linalyl O-aminobenzoateHMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-aminobenzoic acidGenerator
1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoatebiospider
1,5-dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoatebiospider
1,6-Octadien-3-ol, 3,7-dimethyl-, o-aminobenzoatebiospider
3,7-Dimethyl-1,6-octadien-3-yl o-aminobenzoatebiospider
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, o-aminobenzoatebiospider
Linalyl anthranilatedb_source
Linalyl o-aminobenzoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.15ALOGPS
logP4.96ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.38ChemAxon
pKa (Strongest Basic)2.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity84.73 m³·mol⁻¹ChemAxon
Polarizability31.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H23NO2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
InChI IdentifierInChI=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 KeyWHIJSULEEDNKPD-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1N)C=C
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
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.69%; H 8.48%; N 5.12%; O 11.71%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.06DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-8b372620695c2c09d114View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1490000000-2ff0836fc2419ebb6d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-8930000000-e50baae1ab9a7bd24d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-9200000000-78eff87cd6542ffe8881View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2390000000-b3cb52c5e7311404b800View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9780000000-114d30b05b01cf86ce94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-cc4fea34d9c8b24925bdView in MoNA
ChemSpider ID22005
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23535
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30433
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO38-N
EAFUS ID2042
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015571
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
linalool
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blossom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference