Showing metabocard for Pentyl butanoate (BMDB0062282)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:25:34 UTC
Update Date2020-04-22 15:51:53 UTC
MCDB ID BMDB0062282
Secondary Accession Numbers
  • BMDB62282
Metabolite Identification
Common NamePentyl butanoate
DescriptionPentyl butanoate, also known as amyl butyrate or amyl butyric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Pentyl butanoate exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Amyl butanoateChEBI
Amyl butyrateChEBI
N-Amyl butyrateChEBI
Amyl butanoic acidGenerator
Amyl butyric acidGenerator
N-Amyl butyric acidGenerator
Pentyl butanoic acidGenerator
1-Pentyl butyrateHMDB
Butanoic acid, pentyl esterHMDB
Butyric acid, pentyl esterHMDB
FEMA 2059HMDB
N-Amyl butyrate, 8ciHMDB
N-Amyl N-butyrateHMDB
N-Pentyl butanoateHMDB
N-Pentyl butyrateHMDB
N-Pentyl N-butyrateHMDB
Pentyl butanoate, 9ciHMDB
Pentyl butyrateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namepentyl butanoate
Traditional Namepentyl butyrate
CAS Registry Number540-18-1
SMILES
CCCCCOC(=O)CCC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChI KeyCFNJLPHOBMVMNS-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 Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-73.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.06 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.32ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.43 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-6fa919338a66598293462017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-9983d3bae455366d38f62017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-937c8363d4b8c7c595752017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-6fa919338a66598293462018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-9983d3bae455366d38f62018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-937c8363d4b8c7c595752018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-f03a71b8badf2de6ff092017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-7900000000-a07a966ce3fe708e9b0e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-5b2cf24f2417113b34ac2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-3e82e7f1166f8ec2d0d82015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9700000000-6350c49e277c764cff2a2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-49191276c743fb72a2cf2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9000000000-83de45fae189d8de11f82015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9400000000-4d66693cdb740c75bcd42021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-f86bd3c639c9880fad5c2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-90c7f8891927530e440a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-648980b8cf460d26a8cf2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-4f6a68f6c4fc10f4466f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ef8c0ff132ee32d62a592021-09-24View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0034162
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012448
KNApSAcK IDNot Available
Chemspider ID10428
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentyl butyrate
METLIN IDNot Available
PubChem Compound10890
PDB IDNot Available
ChEBI ID87684
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]