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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:18:05 UTC
Update Date2021-10-13 07:17:12 UTC
HMDB IDHMDB0038954
Secondary Accession Numbers
  • HMDB38954
Metabolite Identification
Common NameCitronellyl isovalerate
DescriptionCitronellyl isovalerate 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 Citronellyl isovalerate.
Structure
Data?1563863287
Synonyms
ValueSource
Citronellyl isovaleric acidGenerator
(1)-3,7-Dimethyloct-6-enyl isovalerateHMDB
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoateHMDB
3,7-Dimethyl-6-octenyl 3-methylbutanoateHMDB
3,7-Dimethyl-6-octenyl isovalerateHMDB
3,7-Dimethyloct-6-enyl isovalerateHMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl esterHMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl esterHMDB
Citronellyl iso-valerateHMDB
Chemical FormulaC15H28O2
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
IUPAC Name3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
Traditional Name3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
CAS Registry Number68922-10-1
SMILES
CC(C)CC(=O)OCCC(C)CCC=C(C)C
InChI Identifier
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
InChI KeyWZTNQQJXPYEGAF-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
  • Fatty acid 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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point237.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.22 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.578 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP10(5.07) g/LALOGPS
logP10(4.63) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.41 m³·mol⁻¹ChemAxon
Polarizability29.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.91831661259
DarkChem[M-H]-158.50831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Citronellyl isovalerate EI-B (Non-derivatized)splash10-05o1-9300000000-a81be8d6a7ab8d4b37342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl isovalerate EI-B (Non-derivatized)splash10-05o3-9100000000-a9a3921ca5e9af8873b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl isovalerate EI-B (Non-derivatized)splash10-05o1-9300000000-a81be8d6a7ab8d4b37342018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl isovalerate EI-B (Non-derivatized)splash10-05o3-9100000000-a9a3921ca5e9af8873b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-9810000000-ce4add1575bd7bb8b6902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl isovalerate 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 - Citronellyl isovalerate 10V, Positive-QTOFsplash10-000f-7790000000-5c500730fe99093cd33d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 20V, Positive-QTOFsplash10-000l-9300000000-5673f5c1015d888416d72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 40V, Positive-QTOFsplash10-0aou-9100000000-3a6e66ddcfcc867781772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 10V, Negative-QTOFsplash10-0019-7590000000-37fb81b4fa537fa951102015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 20V, Negative-QTOFsplash10-0zgr-9810000000-bc9541d4ff6fceddba0c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 40V, Negative-QTOFsplash10-0pc0-9400000000-b3e47d58160f630a35b42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 10V, Negative-QTOFsplash10-0a4r-0940000000-f923638b18adf7a62a372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 20V, Negative-QTOFsplash10-0zg0-2910000000-09d43d2a220be2c74cbb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 40V, Negative-QTOFsplash10-0f89-9500000000-bf15ee3496b11b2171242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 10V, Positive-QTOFsplash10-001r-9510000000-8394e3f21e903a961da72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 20V, Positive-QTOFsplash10-0540-9100000000-0e34328bd34412c322902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl isovalerate 40V, Positive-QTOFsplash10-05nf-9000000000-e3f2a02b10fdbbdb937b2021-09-22Wishart 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 IDFDB018437
KNApSAcK IDNot Available
Chemspider ID99993
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound111440
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015861
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.