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
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:00 UTC
Update Date2019-07-23 06:23:02 UTC
HMDB IDHMDB0037137
Secondary Accession Numbers
  • HMDB37137
Metabolite Identification
Common NameButyl butyryllactate
DescriptionButyl butyryllactate, also known as fema 2190, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl butyryllactate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563862982
Synonyms
ValueSource
Butyl butyryllactic acidGenerator
2-Butoxy-1-methyl-2-oxoethyl butanoateHMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ciHMDB
2-Butoxy-1-methyl-2-oxoethyl butyrateHMDB
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl esterHMDB
Butyl butyrolactateHMDB
Butyl butyryl lactateHMDB
Butyl O-butyryllactateHMDB
Butylbutyryl lactateHMDB
Butyric acid, ester with butyl lactateHMDB
FEMA 2190HMDB
Lactic acid, butyl ester, butyrateHMDB
N-Butyl N-butyryl lactateHMDB
Chemical FormulaC11H20O4
Average Molecular Weight216.2741
Monoisotopic Molecular Weight216.136159128
IUPAC Name1-butoxy-1-oxopropan-2-yl butanoate
Traditional Name1-butoxy-1-oxopropan-2-yl butanoate
CAS Registry Number7492-70-8
SMILES
CCCCOC(=O)C(C)OC(=O)CCC
InChI Identifier
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
InChI KeyNORZZKKLCYMBBF-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
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • 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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.26 g/LALOGPS
logP2.85ALOGPS
logP2.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.86 m³·mol⁻¹ChemAxon
Polarizability23.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9100000000-ccd0755d36efe65fbd6dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-2c1d76adf09dcd7c622aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9100000000-ccd0755d36efe65fbd6dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-2c1d76adf09dcd7c622aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-8900000000-26e0027dcd73963b2886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-7940000000-0a0d35df507fb91c069bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avv-9700000000-1a3ed1a4b73bbf8ea613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ri-9000000000-5c5a949dc434d29a187bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01dj-9740000000-f9ba389b3c33e05b96f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9200000000-a4e416cd09bca1f5fbf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-7912193c9392d31699c0Spectrum
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 IDFDB016132
KNApSAcK IDNot Available
Chemspider ID22539
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24114
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.