Record Information
Version1.0
Creation date2010-04-08 22:12:18 UTC
Update date2015-07-20 23:27:11 UTC
Primary IDFDB016223
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl phenylacetate
DescriptionFlavouring ingredient
CAS Number7143-69-3
Structure
Thumb
Synonyms
SynonymSource
Linalyl phenylacetic acidGenerator
1,5-Dimethyl-1-vinyl-4-hexenyl phenylacetateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl benzeneacetateHMDB
3,7-Dimethyl-1,6-octadien-3-yl phenylacetateHMDB
Acetic acid, phenyl-, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Benzeneacetic acid, 1,5-dimethyl-1-ethenyl-4-hexenyl esterHMDB
Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterHMDB
FEMA 3501HMDB
Linalyl alpha-toluateHMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-phenylacetic acidGenerator
Linalyl phenylacetateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP5.3ALOGPS
logP4.92ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity84.08 m³·mol⁻¹ChemAxon
Polarizability31.94 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H24O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate
InChI IdentifierInChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3
InChI KeyRROUXOOIXJRTOM-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(C)(OC(=O)CC1=CC=CC=C1)C=C
Average Molecular Weight272.382
Monoisotopic Molecular Weight272.177630012
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
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting PointNot Available
Boiling PointBp 371°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-ffe22b4d105ef44b59d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-3890000000-a1d043cf298f7e9125c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-8910000000-3e2ddfda9940e5b80e03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-1347b2c541458da949bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2690000000-c998d985360725ec6c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uki-2920000000-4d7351a84e2b3f73b553View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n0-4900000000-ac5c2c3e50587a94f08fView in MoNA
ChemSpider ID220357
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID251529
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37216
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:KOX49-D
EAFUS ID2051
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1030611
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
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sick
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli
  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