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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:14 UTC
Update Date2021-10-13 06:41:32 UTC
HMDB IDHMDB0034461
Secondary Accession Numbers
  • HMDB34461
Metabolite Identification
Common NameHeptyl heptanoate
DescriptionHeptyl 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 Heptyl heptanoate.
Structure
Data?1563862567
Synonyms
ValueSource
Heptyl heptanoic acidGenerator
Heptanoic acid, heptyl esterHMDB
Heptyl heptoateHMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Nameheptyl heptanoate
Traditional Nameheptanoic acid, heptyl ester
CAS Registry Number624-09-9
SMILES
CCCCCCCOC(=O)CCCCCC
InChI Identifier
InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3
InChI KeyQOIIBPAJVWFEPE-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-33 °CNot Available
Boiling Point276.00 to 277.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.880 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP10(5.63) g/LALOGPS
logP10(5.06) g/LChemAxon
logS10(-5.2) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability30.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.32831661259
DarkChem[M-H]-156.7131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptyl heptanoate EI-B (Non-derivatized)splash10-0a4l-9100000000-a7738627837f6b9527462017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl heptanoate EI-B (Non-derivatized)splash10-0a4l-9100000000-a7738627837f6b9527462018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ds-9700000000-8db7571abe101e109c362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 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 - Heptyl heptanoate 10V, Positive-QTOFsplash10-004i-4490000000-af475c3e5c7d458718e72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOFsplash10-0002-9310000000-f0eb6a14a8c25ed936232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOFsplash10-052g-9100000000-7d41478aae07e93c02762016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOFsplash10-01t9-1980000000-c4fa8ee5e84bca701d2e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOFsplash10-01t9-2910000000-9edf733bd1cfb35453082016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOFsplash10-08fu-9500000000-3e52dc0d37270c6475612016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOFsplash10-01t9-0970000000-5cf24146f5ae8f24560b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOFsplash10-01t9-0920000000-0eb01dc4221742134e792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOFsplash10-03di-2900000000-f3cff285b89793b199ca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Positive-QTOFsplash10-01si-9820000000-d13c61533316e9b4237a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOFsplash10-08mr-9300000000-d38e1c055abe3b0c6d6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-87ccc38d35cf701e630c2021-09-24Wishart 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 IDFDB012870
KNApSAcK IDNot Available
Chemspider ID62559
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69350
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026041
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.