Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:23:24 UTC
Update Date2023-02-21 17:24:47 UTC
HMDB IDHMDB0035410
Secondary Accession Numbers
  • HMDB35410
Metabolite Identification
Common Name(R)-Dihydrocitronellol acetate
Description(R)-Dihydrocitronellol acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (R)-Dihydrocitronellol acetate.
Structure
Data?1677000287
Synonyms
ValueSource
(R)-Dihydrocitronellol acetic acidGenerator
3,7-Dimethyloctyl acetic acidGenerator
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Name3,7-dimethyloctyl acetate
Traditional Name3,7-dimethyloctyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)CCOC(C)=O
InChI Identifier
InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
InChI KeyXFPXWDJICXBWRU-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
  • 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 effectNot Available
Disposition
Process
Role
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 Solubility0.0058 g/LALOGPS
logP4.6ALOGPS
logP3.6ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.79 m³·mol⁻¹ChemAxon
Polarizability25.23 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]+148.48531661259
DarkChem[M-H]-146.46531661259
DeepCCS[M+H]+154.52330932474
DeepCCS[M-H]-150.65830932474
DeepCCS[M-2H]-188.15230932474
DeepCCS[M+Na]+163.72130932474
AllCCS[M+H]+152.432859911
AllCCS[M+H-H2O]+148.832859911
AllCCS[M+NH4]+155.732859911
AllCCS[M+Na]+156.732859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-155.732859911
AllCCS[M+HCOO]-157.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-Dihydrocitronellol acetateCC(C)CCCC(C)CCOC(C)=O1571.0Standard polar33892256
(R)-Dihydrocitronellol acetateCC(C)CCCC(C)CCOC(C)=O1317.7Standard non polar33892256
(R)-Dihydrocitronellol acetateCC(C)CCCC(C)CCOC(C)=O1328.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-c54f6f68437765ed645b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol acetate 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)-Dihydrocitronellol acetate 10V, Positive-QTOFsplash10-0udi-2790000000-805593fa2236e24a1c372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Positive-QTOFsplash10-0006-7910000000-a4e66a7da9398fd377d42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Positive-QTOFsplash10-0a4l-9100000000-751409d8a87aab8cea152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Negative-QTOFsplash10-0002-3900000000-7753af54ca02ae13ef342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-118b4c1d37730102856e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Negative-QTOFsplash10-0a4l-9200000000-0c977375df5c2a397a362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Negative-QTOFsplash10-052b-4900000000-b12e2618273bbf11ab172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-f29b95da0ef8fb98c5d32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Negative-QTOFsplash10-0a4i-9200000000-ca4c00b04ea0f0906d1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Positive-QTOFsplash10-000i-9310000000-ebaf81f39812262d8ab82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Positive-QTOFsplash10-0a4r-9000000000-00ac7281dba02263ca662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Positive-QTOFsplash10-0a4l-9000000000-bbf3a19b819bde3825302021-09-22Wishart 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+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 IDFDB014086
KNApSAcK IDNot Available
Chemspider ID28090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30249
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. (). 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.