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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:05:13 UTC
Update Date2023-02-21 17:28:19 UTC
HMDB IDHMDB0040529
Secondary Accession Numbers
  • HMDB40529
Metabolite Identification
Common Name3-Methylbutyl pentanoate
Description3-Methylbutyl pentanoate 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 significant number of articles have been published on 3-Methylbutyl pentanoate.
Structure
Data?1677000499
Synonyms
ValueSource
3-Methylbutyl pentanoic acidGenerator
3-Methylbutyl pentanoate, 9ciHMDB
iso-Amyl N-valerateHMDB
Isoamyl valerateHMDB
Isopentyl pentanoateHMDB
Isopentyl valerate, 8ciHMDB
Valeric acid, 3-methylbutyl esterHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name3-methylbutyl pentanoate
Traditional Nameisoamyl valerianate
CAS Registry Number2050-09-1
SMILES
CCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
InChI KeyUBLAMKHIFZBBSS-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 186.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility38.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.686 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.58ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.66 m³·mol⁻¹ChemAxon
Polarizability21.44 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]+141.87931661259
DarkChem[M-H]-139.88731661259
DeepCCS[M+H]+144.90330932474
DeepCCS[M-H]-141.28130932474
DeepCCS[M-2H]-178.630932474
DeepCCS[M+Na]+154.1230932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl pentanoateCCCCC(=O)OCCC(C)C1369.3Standard polar33892256
3-Methylbutyl pentanoateCCCCC(=O)OCCC(C)C1124.2Standard non polar33892256
3-Methylbutyl pentanoateCCCCC(=O)OCCC(C)C1178.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl pentanoate EI-B (Non-derivatized)splash10-05g3-9000000000-f26ec4e2b9dccb2248622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl pentanoate EI-B (Non-derivatized)splash10-05g3-9000000000-f26ec4e2b9dccb2248622018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl pentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-9100000000-8be0742da3a8085251e52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl pentanoate 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 - 3-Methylbutyl pentanoate 10V, Positive-QTOFsplash10-00di-6900000000-d938d25465d959a3b56b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Positive-QTOFsplash10-00dr-9000000000-aeb517cef7493807c2342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Positive-QTOFsplash10-0abc-9000000000-eaf4d6f8221516f515332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Negative-QTOFsplash10-00e9-7900000000-715a6a9222251cab326d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Negative-QTOFsplash10-0ue9-9600000000-1444ba02ef9017fbbd532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-7fc8767cbcbae6c767fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Negative-QTOFsplash10-001i-9200000000-09d7d59a71ad9711ed8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Negative-QTOFsplash10-001i-9000000000-4b8efcf47be6acc527262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Negative-QTOFsplash10-001i-9000000000-9390c8bd8031fa5636582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Positive-QTOFsplash10-00di-9100000000-c96367aeecc8326007912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Positive-QTOFsplash10-0abl-9000000000-97f8828a89989d3f6fd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Positive-QTOFsplash10-0596-9000000000-28649a8fce6fd84240f22021-09-22Wishart 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 IDFDB020296
KNApSAcK IDNot Available
Chemspider ID67464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74901
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1045091
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.