Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:09 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041559
Secondary Accession Numbers
  • HMDB41559
Metabolite Identification
Common NameButyl heptanoate
DescriptionButyl 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 Butyl heptanoate.
Structure
Data?1563863677
Synonyms
ValueSource
Butyl heptanoic acidGenerator
Butyl heptoateHMDB
Butyl heptylateHMDB
FEMA 2199HMDB
Heptanoic acid, butyl esterHMDB
N-Butyl heptanoateHMDB
N-Butyl N-heptanoateHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Namebutyl heptanoate
Traditional Namebutyl heptanoate
CAS Registry Number5454-28-4
SMILES
CCCCCCC(=O)OCCCC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChI KeyYPQSPODHFDGVAC-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

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-68.4 °CNot Available
Boiling Point226.20 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.352 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP4.24ALOGPS
logP3.73ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability23.76 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]+145.62131661259
DarkChem[M-H]-145.27131661259
DeepCCS[M+H]+149.47230932474
DeepCCS[M-H]-146.74730932474
DeepCCS[M-2H]-183.61930932474
DeepCCS[M+Na]+159.05630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl heptanoateCCCCCCC(=O)OCCCC1515.6Standard polar33892256
Butyl heptanoateCCCCCCC(=O)OCCCC1261.4Standard non polar33892256
Butyl heptanoateCCCCCCC(=O)OCCCC1314.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl heptanoate EI-B (Non-derivatized)splash10-0btc-9200000000-3f2b3965a678a6e805322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl heptanoate EI-B (Non-derivatized)splash10-0btc-9200000000-3f2b3965a678a6e805322018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9300000000-3f87a2a62ee1259d66552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 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 - Butyl heptanoate 10V, Positive-QTOFsplash10-000i-1900000000-34e2b0bce4f302fdb1bb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Positive-QTOFsplash10-03ki-9600000000-2585dae2e4a01145faee2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-22ade2878c20967cddfa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Negative-QTOFsplash10-01p9-1900000000-8c0ca7b0ed7d0c2be0422015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Negative-QTOFsplash10-01ti-3900000000-996e5976231ae442e32c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Negative-QTOFsplash10-08fu-9300000000-4233dfa5673fcee0d0732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Negative-QTOFsplash10-01p9-1900000000-ada3158e07e629a159462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Negative-QTOFsplash10-03du-3900000000-e919e4f6f2d75c61b5692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Negative-QTOFsplash10-0ik9-3900000000-7240aff3cb0b14acae202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Positive-QTOFsplash10-06sr-9600000000-d66ae9854b8f76b205ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-1cdc182894d626da9e2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-27e114e4e519d8e459622021-09-22Wishart 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 IDFDB021547
KNApSAcK IDNot Available
Chemspider ID20298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21596
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013461
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.