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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:43 UTC
Update Date2023-02-21 17:19:37 UTC
HMDB IDHMDB0030425
Secondary Accession Numbers
  • HMDB30425
Metabolite Identification
Common NameLinalyl propionate
DescriptionLinalyl propionate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl propionate.
Structure
Data?1676999977
Synonyms
ValueSource
Linalyl propionic acidGenerator
3,7-Dimethyl-1,6-octadien-3-yl propionateMeSH
(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
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
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl propanoate
Traditional Namelinalool propionate
CAS Registry Number144-39-8
SMILES
CCC(=O)OC(C)(CCC=C(C)C)C=C
InChI Identifier
InChI=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
Chemical Taxonomy
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
  • 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility17 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP4.416 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Refractivity63.98 m³·mol⁻¹ChemAxon
Polarizability25.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.86131661259
DarkChem[M-H]-149.72831661259
DeepCCS[M+H]+150.58930932474
DeepCCS[M-H]-148.23130932474
DeepCCS[M-2H]-182.88830932474
DeepCCS[M+Na]+157.50230932474
AllCCS[M+H]+153.832859911
AllCCS[M+H-H2O]+150.132859911
AllCCS[M+NH4]+157.132859911
AllCCS[M+Na]+158.132859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-156.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl propionateCCC(=O)OC(C)(CCC=C(C)C)C=C1669.1Standard polar33892256
Linalyl propionateCCC(=O)OC(C)(CCC=C(C)C)C=C1332.5Standard non polar33892256
Linalyl propionateCCC(=O)OC(C)(CCC=C(C)C)C=C1361.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Linalyl propionate EI-B (Non-derivatized)splash10-0006-9100000000-fa9b80fbc07bb10175092017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Linalyl propionate EI-B (Non-derivatized)splash10-0006-9100000000-fa9b80fbc07bb10175092018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar9-9400000000-16b1f3156c22d203cba82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 10V, Positive-QTOFsplash10-08fr-7980000000-1a360afc6b35a02aed302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 20V, Positive-QTOFsplash10-0a4i-9400000000-84e0e593e13e284eca152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 40V, Positive-QTOFsplash10-066r-9100000000-1140712554fc16c46e1c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 10V, Negative-QTOFsplash10-0a4i-2590000000-6a6b2312b79d9f0262d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 20V, Negative-QTOFsplash10-0pb9-5920000000-daca54d5c84c2db5171c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 40V, Negative-QTOFsplash10-0adr-9800000000-c2f2cf81afc684a99f512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 10V, Negative-QTOFsplash10-000i-3900000000-01dd7612b542c73644e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 20V, Negative-QTOFsplash10-0079-4900000000-a818a0f9fb12a475103f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 40V, Negative-QTOFsplash10-00dr-3900000000-ebc5d6d5c31657e07b722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 10V, Positive-QTOFsplash10-001i-9400000000-d6f690cc0d17a910fb782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 20V, Positive-QTOFsplash10-003r-9200000000-9bcacbd2ef2a6879434b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl propionate 40V, Positive-QTOFsplash10-05px-9200000000-c14e04f87e512c6ade9d2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002289
KNApSAcK IDNot Available
Chemspider ID55049
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61098
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.