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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:02 UTC
Update Date2023-02-21 17:24:16 UTC
HMDB IDHMDB0034457
Secondary Accession Numbers
  • HMDB34457
Metabolite Identification
Common NamePropyl heptanoate
DescriptionPropyl heptanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propyl heptanoate.
Structure
Data?1677000256
Synonyms
ValueSource
Propyl heptanoic acidGenerator
FEMA 2948HMDB
Heptanoic acid, propyl esterHMDB
N-Propyl heptanoateHMDB
N-Propyl heptylateHMDB
N-Propyl N-heptanoateHMDB
Propyl heptoateHMDB
Propyl heptylateHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Namepropyl heptanoate
Traditional Nameheptanoic acid propyl ester
CAS Registry Number7778-87-2
SMILES
CCCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
InChI KeyUWZVPQKWYFZLLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.5 °CNot Available
Boiling Point207.00 to 208.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility33.39 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.842 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.8ALOGPS
logP3.28ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.72 m³·mol⁻¹ChemAxon
Polarizability21.66 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]+142.28531661259
DarkChem[M-H]-141.38431661259
DeepCCS[M+H]+143.630932474
DeepCCS[M-H]-140.00530932474
DeepCCS[M-2H]-177.74530932474
DeepCCS[M+Na]+153.03830932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-145.832859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-149.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl heptanoateCCCCCCC(=O)OCCC1418.4Standard polar33892256
Propyl heptanoateCCCCCCC(=O)OCCC1171.3Standard non polar33892256
Propyl heptanoateCCCCCCC(=O)OCCC1217.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl heptanoate EI-B (Non-derivatized)splash10-01ox-9200000000-6e833656dc5c37546c1f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl heptanoate EI-B (Non-derivatized)splash10-01ox-9200000000-6e833656dc5c37546c1f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9300000000-d4c9573d98016c5f07f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl heptanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl heptanoate 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 - Propyl heptanoate 10V, Positive-QTOFsplash10-00di-1900000000-39efd3b29d64582c91372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 20V, Positive-QTOFsplash10-03k9-9600000000-5d27aa9f8e3bada73f5a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 40V, Positive-QTOFsplash10-0006-9000000000-fdc4c6b5186120de592b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 10V, Negative-QTOFsplash10-0229-1900000000-8db8b78f5dfa60962c092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 20V, Negative-QTOFsplash10-01t9-3900000000-8990ceab42876bd50b302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 40V, Negative-QTOFsplash10-06r6-9300000000-a62b8b18831f39d903b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 10V, Negative-QTOFsplash10-0229-0900000000-31f9d87032c1434240a92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 20V, Negative-QTOFsplash10-01ox-8900000000-89f11f6d990b3c97418e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 40V, Negative-QTOFsplash10-0a4i-4900000000-bb8ade5e786c66d950882021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 10V, Positive-QTOFsplash10-06sr-9400000000-8b5ef00ec84c73f43c3e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 20V, Positive-QTOFsplash10-0006-9000000000-35a8bc0274b30f9e45e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl heptanoate 40V, Positive-QTOFsplash10-0006-9000000000-cad9660c55405d9641d12021-09-25Wishart 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 IDFDB012866
KNApSAcK IDNot Available
Chemspider ID199694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound229377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034131
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.