Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2018-05-29 18:26:51 UTC
Primary IDFDB002294
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl caprylate
DescriptionLinalyl caprylate is used in perfumery and food flavouring. It is found in herbs and spices, such as lemongrass.
CAS Number10024-64-3
Structure
Thumb
Synonyms
SynonymSource
Linalyl caprylic acidGenerator
1,5-Dimethyl-1-vinyl-4-hexenyl octanoateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl octanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl octanoateHMDB
FEMA 2644HMDB
Linalyl octanoateHMDB
Linalyl octoateHMDB
Octanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterHMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterHMDB
3,7-Dimethylocta-1,6-dien-3-yl octanoic acidGenerator
Linalyl caprylatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.00072 g/LALOGPS
logP6.02ALOGPS
logP6.01ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity86.99 m³·mol⁻¹ChemAxon
Polarizability35.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H32O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl octanoate
InChI IdentifierInChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3
InChI KeyOJKMRECJBIPPRG-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C
Average Molecular Weight280.4455
Monoisotopic Molecular Weight280.240230268
Classification
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 77.09%; H 11.50%; O 11.41%DFC
Melting PointNot Available
Boiling PointBp 264°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.88DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-9610000000-c671a4788828b2827310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-2890000000-b5e14de0a45c37a0085eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar9-9710000000-16bad186982eb35748b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9100000000-0c4e9b353ff9d98ca426View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1690000000-dcd0d025de0db5e286acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-1920000000-bc330bf7d61666f75067View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbl-5900000000-e172c8f00c718351ca56View in MoNA
ChemSpider ID55359
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61435
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30430
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO35-K
EAFUS ID2050
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007321
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
dry
  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.
herbal
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  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