Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2018-05-28 23:07:52 UTC
Primary IDFDB002289
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl propionate
DescriptionFound in lavender and sage oils in an enantiomeric form. It is used in perfumery and food flavouring.
CAS Number144-39-8
Structure
Thumb
Synonyms
SynonymSource
Linalyl propionic acidGenerator
(1)-1,5-Dimethyl-1-vinylhex-4-enyl propionateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl propionateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7ci,8ci)HMDB
3,7-Dimethyl-1,6-octadien-3-ol propanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl propanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl propionateHMDB
FEMA 2645HMDB
Linalool propionateHMDB
Linalyl N-propionateHMDB
Linalyl propanoateHMDB
Propionic acid, linalyl esterHMDB
Propionic acid, linalyl ester (6ci)HMDB
3,7-Dimethylocta-1,6-dien-3-yl propanoic acidGenerator
Linalyl propionateMeSH
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7CI,8CI)biospider
Linalyl n-propionatebiospider
Propionic acid, linalyl ester (6CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP4.52ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.99 m³·mol⁻¹ChemAxon
Polarizability25.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H22O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl propanoate
InChI IdentifierInChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
InChI KeyWAQIIHCCEMGYKP-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC(C)(CCC=C(C)C)C=C
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.24%; H 10.54%; O 15.21%DFC
Melting PointNot Available
Boiling PointBp0.1 52-54°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.89DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-fa9b80fbc07bb1017509View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-fa9b80fbc07bb1017509View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar9-9400000000-16b1f3156c22d203cba8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-7980000000-1a360afc6b35a02aed30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-84e0e593e13e284eca15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9100000000-1140712554fc16c46e1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2590000000-6a6b2312b79d9f0262d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-5920000000-daca54d5c84c2db5171cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adr-9800000000-c2f2cf81afc684a99f51View in MoNA
ChemSpider ID55049
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61098
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30425
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO25-H
EAFUS ID2052
Dr. Duke IDLINALOOL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007941
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.
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.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).