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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:28:06 UTC
Update Date2022-03-07 02:55:14 UTC
HMDB IDHMDB0037226
Secondary Accession Numbers
  • HMDB37226
Metabolite Identification
Common NameCitronellyl propionate
DescriptionCitronellyl propionate 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 propionate.
Structure
Data?1563862996
Synonyms
ValueSource
Citronellyl propionic acidGenerator
(+)-3,7-Dimethyloct-6-enyl propionateHMDB
(1)-3,7-Dimethyloct-6-enyl propionateHMDB
3,7-Dimethyl-6-octen-1-ol propanoateHMDB
3,7-Dimethyl-6-octen-1-yl propanoateHMDB
3,7-Dimethyl-6-octen-1-yl propionateHMDB
3,7-Dimethyl-6-octenyl propionateHMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-propanoateHMDB
6-Octen-1-ol, 3,7-dimethyl-, propanoateHMDB
6-Octen-1-ol, 3,7-dimethyl-, propionateHMDB
6-Octen-1-ol, 3,7-dimethyl-, propionate (7ci,8ci)HMDB
Citronellyl N-proprionateHMDB
Citronellyl propanoateHMDB
Citronellyl propianoateHMDB
e410HMDB
FEMA 2316HMDB
Methyl diphenylphosphiteHMDB
Propionic acid, ester with citronellolHMDB
Propionic acid, ester with citronellol (6ci)HMDB
Chemical FormulaC13H24O2
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
IUPAC Name3,7-dimethyloct-6-en-1-yl propanoate
Traditional Name3,7-dimethyloct-6-en-1-yl propanoate
CAS Registry Number141-14-0
SMILES
CCC(=O)OCCC(C)CCC=C(C)C
InChI Identifier
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChI KeyPOPNTVRHTZDEBW-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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point235.00 to 236.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility6.21 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.678 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP4.54ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.26 m³·mol⁻¹ChemAxon
Polarizability26.47 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]+153.36631661259
DarkChem[M-H]-150.56431661259
DeepCCS[M+H]+154.65530932474
DeepCCS[M-H]-152.11630932474
DeepCCS[M-2H]-187.47530932474
DeepCCS[M+Na]+162.68130932474
AllCCS[M+H]+155.932859911
AllCCS[M+H-H2O]+152.432859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-156.832859911
AllCCS[M+Na-2H]-158.132859911
AllCCS[M+HCOO]-159.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Citronellyl propionateCCC(=O)OCCC(C)CCC=C(C)C1733.1Standard polar33892256
Citronellyl propionateCCC(=O)OCCC(C)CCC=C(C)C1404.0Standard non polar33892256
Citronellyl propionateCCC(=O)OCCC(C)CCC=C(C)C1462.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Citronellyl propionate EI-B (Non-derivatized)splash10-05o1-9100000000-717a571be4855f62445f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Citronellyl propionate EI-B (Non-derivatized)splash10-05o1-9100000000-717a571be4855f62445f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9700000000-6aa782e1f4362513145b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citronellyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-067l-9100000000-d3923dca21c1b29b6ec72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 10V, Positive-QTOFsplash10-03di-7890000000-1a716286a62de3837aa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 20V, Positive-QTOFsplash10-0a4r-9500000000-8ee88aeff8fba827b98f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 40V, Positive-QTOFsplash10-0aor-9100000000-1953135c14f3bdf0258a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 10V, Negative-QTOFsplash10-08fr-8390000000-93232066141865cdec962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 20V, Negative-QTOFsplash10-0ab9-9310000000-03fdf9162ca6a0fc27fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 40V, Negative-QTOFsplash10-0a4i-9300000000-741737fcaf4e466958ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 10V, Positive-QTOFsplash10-001i-9400000000-82bfb2e6959065e61fb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 20V, Positive-QTOFsplash10-001i-9100000000-309667360d8be6a32cca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 40V, Positive-QTOFsplash10-0apl-9000000000-a8eb49da1acdd37246e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 10V, Negative-QTOFsplash10-00di-9010000000-fb84395adbfad35df46d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 20V, Negative-QTOFsplash10-00di-9100000000-284626b2ec70c866dc532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citronellyl propionate 40V, Negative-QTOFsplash10-00di-9200000000-c32accb35be723c8ab962021-09-22Wishart 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 IDFDB016233
KNApSAcK IDNot Available
Chemspider ID8502
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8834
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1382741
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.