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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:42 UTC
Update Date2023-02-21 17:19:36 UTC
HMDB IDHMDB0030424
Secondary Accession Numbers
  • HMDB30424
Metabolite Identification
Common NameLinalyl formate
DescriptionLinalyl formate 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 Linalyl formate.
Structure
Data?1676999976
Synonyms
ValueSource
Linalyl formic acidGenerator
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, formateHMDB
3,7-Dimethyl-1,6-octadien-3-ol formateHMDB
3,7-Dimethyl-1,6-octadien-3-yl formateHMDB, MeSH
FEMA 2642HMDB
Linalool formateHMDB
3,7-Dimethylocta-1,6-dien-3-yl formic acidGenerator
Linalyl formateMeSH
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl formate
Traditional Name3,7-dimethylocta-1,6-dien-3-yl formate
CAS Registry Number115-99-1
SMILES
CC(C)=CCCC(C)(OC=O)C=C
InChI Identifier
InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
InChI KeyJZOCDHMHLGUPFI-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 Point100.00 to 103.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility28.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.471 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.74ALOGPS
logP3.04ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.87 m³·mol⁻¹ChemAxon
Polarizability21.04 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]+144.32431661259
DarkChem[M-H]-139.85731661259
DeepCCS[M+H]+142.05930932474
DeepCCS[M-H]-138.93430932474
DeepCCS[M-2H]-175.90930932474
DeepCCS[M+Na]+151.44730932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.932859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-142.532859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1584.1Standard polar33892256
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1213.6Standard non polar33892256
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1247.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Linalyl formate EI-B (Non-derivatized)splash10-0006-9000000000-99c3df53fd7eab9d4ea82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Linalyl formate EI-B (Non-derivatized)splash10-0006-9000000000-99c3df53fd7eab9d4ea82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-b184e32ddb14052449652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl formate 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 formate 10V, Positive-QTOFsplash10-001i-1900000000-54ec2ba119bdd02610482015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Positive-QTOFsplash10-0fsr-9800000000-169b28c9f3aaddae6deb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Positive-QTOFsplash10-0gb9-9100000000-23e909ae99973629389c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Negative-QTOFsplash10-001i-1900000000-46d5d3cf999b176dfecc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Negative-QTOFsplash10-001i-3900000000-ef46fb6f852be04435d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Negative-QTOFsplash10-0006-9500000000-5d866e5a525dcde52e7f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Negative-QTOFsplash10-0api-2900000000-2b49c7c2a1b9fa0856a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Negative-QTOFsplash10-0006-9300000000-a48a73f16d276ea0ce772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Negative-QTOFsplash10-00rf-9400000000-0cfeecac0a4f3f270f9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Positive-QTOFsplash10-001i-9300000000-26faeb42b9107b7d52552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Positive-QTOFsplash10-053r-9200000000-6be00502a9d6b094c1d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Positive-QTOFsplash10-05q9-9000000000-3ee3f60522eca99c32472021-09-23Wishart 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 IDFDB002288
KNApSAcK IDC00055973
Chemspider ID54999
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61040
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030561
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.