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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:08 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061816
Secondary Accession Numbers
  • HMDB61816
Metabolite Identification
Common Name3,7-Dimethyl-2,6-octadien-1-ylacetate
Description3,7-Dimethyl-2,6-octadien-1-ylacetate, also known as geraniol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 3,7-Dimethyl-2,6-octadien-1-ylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866235
Synonyms
ValueSource
3,7-Dimethyl-2,6-octadien-1-ylacetic acidGenerator
Geraniol acetateHMDB
Geraniol acetate, (e)-isomerHMDB
Geraniol acetate, (Z)-isomerHMDB
Nerol acetateHMDB
3,7-Dimethylocta-2,6-dien-1-yl acetic acidGenerator
3,7-Dimethylocta-2,6-dienyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name3,7-dimethylocta-2,6-dien-1-yl acetate
Traditional Name3,7-dimethylocta-2,6-dien-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CCOC(C)=O
InChI Identifier
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
InChI KeyHIGQPQRQIQDZMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP4.11ALOGPS
logP2.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.33 m³·mol⁻¹ChemAxon
Polarizability23.69 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]+149.39231661259
DarkChem[M-H]-144.70331661259
DeepCCS[M+H]+145.89730932474
DeepCCS[M-H]-142.55330932474
DeepCCS[M-2H]-179.33530932474
DeepCCS[M+Na]+154.91530932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1748.7Standard polar33892256
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1384.4Standard non polar33892256
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1418.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-f7513133120d5e44712a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 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 - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOFsplash10-000b-1900000000-e07e2965d977a6e2825d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOFsplash10-000i-5900000000-0e12bf37528a3f37d5e32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOFsplash10-0gbc-9100000000-be8594ab8283a29ac1f32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOFsplash10-0002-4900000000-7a2e3b89cdc43f9c61742015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOFsplash10-0a4i-9300000000-3c0cda66ebfc365b1b712015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOFsplash10-0a4l-9300000000-02983c019224fd67a6c72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOFsplash10-0a4i-9700000000-54bc34ecd9f9dacdc08a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOFsplash10-0a4i-9000000000-6296a5192842df1dff7a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOFsplash10-0a4i-9000000000-bcc0fc45010d6ae8f6102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOFsplash10-001i-9400000000-2dc7f0e97def871b30ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOFsplash10-001i-9100000000-cd3536d3a26bc48c93292021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOFsplash10-00kf-9000000000-b0d71f3b74e4ae6b7bec2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7780
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.