Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2015-07-20 21:44:40 UTC
Primary IDFDB002293
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl hexanoate
DescriptionLinalyl hexanoate is a food flavorant Linalyl hexanoate belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units.
CAS Number7779-23-9
Structure
Thumb
Synonyms
SynonymSource
3,7-Dimethylocta-1,6-dien-3-yl hexanoic acidGenerator
1,5-Dimethyl-1-vinyl-4-hexenyl hexanoateHMDB
1,5-Dimethyl-1-vinylhex-4-enyl hexanoateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl hexanoateHMDB
FEMA 2643HMDB
Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterHMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterHMDB
Linalyl caproateHMDB
Linalyl capronateHMDB
Linalyl hexoateHMDB
Linalyl N-hexanoateHMDB
Linalyl hexanoateMeSH
Linalyl n-hexanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP5.16ALOGPS
logP5.12ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity77.79 m³·mol⁻¹ChemAxon
Polarizability31.13 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H28O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl hexanoate
InChI IdentifierInChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChI KeyALKCLFLTXBBMMP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OC(C)(CCC=C(C)C)C=C
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.14%; H 11.18%; O 12.68%DFC
Melting PointNot Available
Boiling PointBp 252°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.9DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f23693897View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f23693897View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-9510000000-6acbb21451cde2fc52d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-6490000000-85f0d2fd46ce93548b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9200000000-5b545d561d556921569eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-1066f1df0a1693fc2142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1490000000-c2aaf64212915bdcbddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3920000000-7a984162c6465c4fb8f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ftu-7900000000-c2e5bb3e956a8de74016View in MoNA
ChemSpider ID490773
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID564550
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30429
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO32-H
EAFUS ID2047
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1030571
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  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.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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