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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:32:37 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038258
Secondary Accession Numbers
  • HMDB38258
Metabolite Identification
Common NameNeryl propionate
DescriptionNeryl 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 significant number of articles have been published on Neryl propionate.
Structure
Data?1677000384
Synonyms
ValueSource
Neryl propionic acidGenerator
(Z)-3,7-Dimethyl-2,6-octadienyl propanoateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl propionateHMDB
3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propionate(Z)-2,6-octadien-1-olHMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol, propionateHMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propanoateHMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propionateHMDB
FEMA 2777HMDB
Neryl propanoateHMDB
Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Propionic acid, neryl esterHMDB
Geranyl propionic acidGenerator
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate
CAS Registry Number105-91-9
SMILES
CCC(=O)OC\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChI KeyBYCHQEILESTMQU-XFXZXTDPSA-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
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP4.635 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP4.58ALOGPS
logP3.64ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.96 m³·mol⁻¹ChemAxon
Polarizability25.58 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]+151.71531661259
DarkChem[M-H]-148.36131661259
DeepCCS[M+H]+150.80430932474
DeepCCS[M-H]-148.41630932474
DeepCCS[M-2H]-182.26330932474
DeepCCS[M+Na]+157.12330932474
AllCCS[M+H]+153.832859911
AllCCS[M+H-H2O]+150.232859911
AllCCS[M+NH4]+157.132859911
AllCCS[M+Na]+158.132859911
AllCCS[M-H]-154.732859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-157.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neryl propionateCCC(=O)OC\C=C(\C)CCC=C(C)C1807.6Standard polar33892256
Neryl propionateCCC(=O)OC\C=C(\C)CCC=C(C)C1434.8Standard non polar33892256
Neryl propionateCCC(=O)OC\C=C(\C)CCC=C(C)C1505.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Neryl propionate EI-B (Non-derivatized)splash10-014l-9100000000-2e0f1e77d40cf1eab2f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Neryl propionate EI-B (Non-derivatized)splash10-014l-9100000000-2e0f1e77d40cf1eab2f52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neryl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar9-9600000000-f257fb5330fa8c38781d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neryl propionate 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 - Neryl propionate 10V, Positive-QTOFsplash10-08fr-5950000000-83906ea8eec63eda8ee72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 20V, Positive-QTOFsplash10-0a4r-9600000000-4cec341190355ebaa8e42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 40V, Positive-QTOFsplash10-0ldi-9100000000-681f954b00ebadab99802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 10V, Negative-QTOFsplash10-0a4i-9370000000-9188f78aa531d9f5bc6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 20V, Negative-QTOFsplash10-05fr-9200000000-d31065d656fbf543fac72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 40V, Negative-QTOFsplash10-0ab9-9300000000-45e472aa1087283290882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 10V, Positive-QTOFsplash10-001i-9300000000-8c6733edff435e342e532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 20V, Positive-QTOFsplash10-001i-9200000000-02cab8df7e1c56ff2c3d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 40V, Positive-QTOFsplash10-00kf-9000000000-f2eb9f46fa4edbed46cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 10V, Negative-QTOFsplash10-00di-9010000000-959987d3f6d69d861b4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 20V, Negative-QTOFsplash10-00di-9100000000-01494857f19fc13a4cf52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl propionate 40V, Negative-QTOFsplash10-00di-9000000000-7cb718f1188e4e255c8d2021-09-24Wishart 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 IDFDB018004
KNApSAcK IDC00056009
Chemspider ID4517915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365982
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033181
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.