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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:06:33 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036041
Secondary Accession Numbers
  • HMDB36041
Metabolite Identification
Common Name(R)-Lavandulol
Description(R)-Lavandulol 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 significant number of articles have been published on (R)-Lavandulol.
Structure
Data?1677000301
Synonyms
ValueSource
5-Methyl-2-(1-methylethenyl)hex-4-en-1-olChEBI
2-Isopropenyl-5-methyl-4-hexen-1-olMeSH
5-Methyl-2-(1-methylethenyl)-4-hexen-1-olMeSH
LavandulolMeSH
(-)-2-Isopropenyl-5-methyl-4-hexen-1-olHMDB
(-)-LavandulolHMDB
(2R)-5-Methyl-2-(1-methylethenyl)hex-4-en-1-olHMDB
(2R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-olHMDB
(R)-(-)-LavandulolHMDB
(R)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-olHMDB
2-Isopropenyl-5-methyl-(-)-4-hexen-1-olHMDB
4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)- (8ci)HMDB
5-Methyl-2-(1-methylethenyl)-(R)-4-hexen-1-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol
Traditional Namelavandulol
CAS Registry Number498-16-8
SMILES
CC(C)=CCC(CO)C(C)=C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
InChI KeyCZVXBFUKBZRMKR-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
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.665 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP2.81ALOGPS
logP2.32ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.13 m³·mol⁻¹ChemAxon
Polarizability19.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.43931661259
DarkChem[M-H]-134.94731661259
DeepCCS[M+H]+142.79130932474
DeepCCS[M-H]-139.0730932474
DeepCCS[M-2H]-176.40130932474
DeepCCS[M+Na]+151.91430932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+132.132859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1719.6Standard polar33892256
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1166.3Standard non polar33892256
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1152.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Lavandulol,1TMS,isomer #1C=C(C)C(CC=C(C)C)CO[Si](C)(C)C1244.4Semi standard non polar33892256
(R)-Lavandulol,1TBDMS,isomer #1C=C(C)C(CC=C(C)C)CO[Si](C)(C)C(C)(C)C1452.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-Lavandulol EI-B (Non-derivatized)splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-Lavandulol EI-B (Non-derivatized)splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9500000000-4ced78d8d5a24e8e88f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol GC-MS (1 TMS) - 70eV, Positivesplash10-07or-9410000000-b6505f6153788a3159fd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol 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 - (R)-Lavandulol 10V, Positive-QTOFsplash10-0a4r-1900000000-ef6e2c808a02b09c0dbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Positive-QTOFsplash10-00ks-9800000000-249b583e1369632462212015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Positive-QTOFsplash10-014l-9100000000-e639c1e77d9cac3225952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Negative-QTOFsplash10-0udi-0900000000-4ec7b1fe218af630fc032015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Negative-QTOFsplash10-0uk9-1900000000-ad576d6e8fdb4350df702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Negative-QTOFsplash10-05fr-9700000000-face89cbea11e2f278ef2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Positive-QTOFsplash10-05nb-9000000000-da0baa592f833b2f8f6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Positive-QTOFsplash10-05mk-9000000000-099489933d69a90ee57b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Positive-QTOFsplash10-0006-9000000000-a812909e7a05a2b0eee82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Negative-QTOFsplash10-0f79-0900000000-5231c6a563ea3e03cad62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Negative-QTOFsplash10-00dr-1900000000-eb1f77e38b2ad6612a132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Negative-QTOFsplash10-0api-9700000000-3520686ec00ae8eba2d12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB014861
KNApSAcK IDC00034575
Chemspider ID84888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLavandulol
METLIN IDNot Available
PubChem Compound94060
PDB IDNot Available
ChEBI ID50281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1449861
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.