Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2019-11-26 02:57:18 UTC
Primary IDFDB002295
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl benzoate
DescriptionLinalyl benzoate 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 Linalyl benzoate.
CAS Number126-64-7
Structure
Thumb
Synonyms
SynonymSource
Linalyl benzoic acidGenerator
1, 6-Octadien-3-ol, 3,7-dimethyl-, benzoateHMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoateHMDB
3,7-Dimethyl-1, 6-octadien-3-yl benzoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl benzoateHMDB, MeSH
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoateHMDB
Benzoic acid linalool esterHMDB
Benzoic acid, linalyl esterHMDB
FEMA 2638HMDB
Linalol benzoateHMDB
Linalool, benzoateHMDB
3,7-Dimethylocta-1,6-dien-3-yl benzoic acidGenerator
Linalyl benzoateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP5.18ALOGPS
logP5.14ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.03 m³·mol⁻¹ChemAxon
Polarizability29.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H22O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl benzoate
InChI IdentifierInChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
InChI KeyBTJXBZZBBNNTOV-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C
Average Molecular Weight258.3554
Monoisotopic Molecular Weight258.161979948
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
  • Benzoate ester
  • Aromatic monoterpenoid
  • Benzoic acid or derivatives
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.03%; H 8.58%; O 12.39%DFC
Melting PointNot Available
Boiling PointBp0.05 98°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLinalyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-7900000000-375de28337d684e19d90Spectrum
Predicted GC-MSLinalyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLinalyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1290000000-1f598b6813859e7b94f42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ktr-9750000000-3510d069a0304ccf635c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-bafc2ee38be5134509672015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1190000000-ccda9ae5834ba61f74542015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0adi-4690000000-f8e9fc0edcdd2fdd202c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-9600000000-0b2ec56d26935ebed5f92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-b9fe33ff34f6bee23a6c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-7920000000-f4c13ce75c2b6a7c8d332021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-338632a88bf5cb7878272021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-8900000000-a4624371fb33b534988d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9700000000-0a9b69494f31f726a5bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9200000000-5fd20713670ce067ecca2021-09-24View Spectrum
NMRNot Available
ChemSpider ID29086
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31353
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30431
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO36-L
EAFUS ID2043
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1030541
SuperScent ID31353
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
gardenia
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
broom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tuberose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
genet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heather
  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