Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2018-05-28 23:07:53 UTC
Primary IDFDB002290
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl isobutyrate
DescriptionIt is used in perfumery and food flavouring. Found in lavender and Ceylon cinnamon oils.
CAS Number78-35-3
Structure
Thumb
Synonyms
SynonymSource
Linalyl isobutyric acidGenerator
(1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrateHMDB
1,5-Dimethyl-1-vinylhex-4-enyl isobutyrateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoateHMDB
3, 7-Dimethyl-1,6-octadien-3-yl isobutyrateHMDB
3,7-Dimethyl-1, 6-octadienyl isobutyrateHMDB
3,7-Dimethyl-1,6-octadien-3-ol isobutyrateHMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutyrateHMDB
3,7-Dimethyl-1,6-octadienyl isobutyrateHMDB
FEMA 2640HMDB
Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Isobutyric acid, linalyl esterHMDB
Isobutyric acid, linalyl ester (6ci)HMDB
Linalol isobutyrateHMDB
Linalool isobutyrateHMDB
Linalool, isobutyrateHMDB
Linalyl 2-methylpropanoateHMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoic acidGenerator
Linalyl isobutyrateMeSH
Isobutyric acid, linalyl ester (6CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.53ALOGPS
logP4.33ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.56 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
InChI KeyJZIARAQCPRDGAC-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting Point<25 oC
Boiling PointBp0.1 63-65°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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95e0e1093fb13ae05231View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95e0e1093fb13ae05231View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00rf-9300000000-db34caace2e4450a7e03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5690000000-f7d8af9f52d56cacac27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-9410000000-0eac462fe1f7a7b4346dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-9000000000-399a506587238b8f643eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1290000000-70a952bdbd50ab7c6909View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-8980000000-3d7c928cce758bf03173View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9500000000-f8fef26cf1ae8bc6dee2View in MoNA
ChemSpider ID6284
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6532
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30426
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO26-I
EAFUS ID2048
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023421
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
light
  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.
lavender
  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.
bergamot
  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