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Showing Compound Butyl lactate (FDB019971)

Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2015-07-21 06:41:02 UTC
Primary IDFDB019971
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl lactate
DescriptionButyl lactate, also known as butyl lactic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Butyl lactate is a creamy, fermented, and fruity tasting compound. Based on a literature review a significant number of articles have been published on Butyl lactate.
CAS Number138-22-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Butyl lactic acidGenerator
2-Hydroxy-butyl ester(2S)-propanoic acidHMDB
2-Hydroxypropanoic acid butyl esterHMDB
Butyl (S)-2-hydroxypropionateHMDB
Butyl alpha -hydroxypropionateHMDB
Butyl alpha-hydroxypropionateHMDB
Butyl L-lactateHMDB
Butylester kyseliny mlecneHMDB
FEMA 2205HMDB
Lactic acid N-butyl esterHMDB
Lactic acid, butyl esterHMDB
N-Butyl lactateHMDB, MeSH
Propanoic acid, 2-hydroxy-, butyl esterHMDB
Butyl 2-hydroxypropanoic acidGenerator
Butyl α-hydroxypropionatebiospider
Butyl 2-hydroxypropanoatebiospider
Butyl l-lactatebiospider
Butyl lactatedb_source
Lactic acid n-butyl esterbiospider
N-butyl lactatebiospider
Propanoic acid, 2-hydroxy-, butyl ester, (2S)-biospider
Predicted Properties
PropertyValueSource
Water Solubility48.4 g/LALOGPS
logP0.63ALOGPS
logP1ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.48 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O3
IUPAC namebutyl 2-hydroxypropanoate
InChI IdentifierInChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
InChI KeyMRABAEUHTLLEML-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)C(C)O
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 57.51%; H 9.65%; O 32.83%DFC
Melting Point-28 oC
Boiling PointBp 185-187°DFC
Experimental Water Solubility40 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.97DFC
Refractive Indexn20D 1.4210DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052b-9000000000-10ae7229e59ba64fa82a2014-09-20View Spectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-e4eacc0f272d55fc90b8Spectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-6516285fe67bf8cb527cSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-9c99e5b0f34ee8b651dbSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-746a83cab5dda7b0742dSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-d44aa234690399728fa5Spectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-e4eacc0f272d55fc90b8Spectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-6516285fe67bf8cb527cSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-9c99e5b0f34ee8b651dbSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-746a83cab5dda7b0742dSpectrum
GC-MSButyl lactate, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-d44aa234690399728fa5Spectrum
Predicted GC-MSButyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9000000000-f71a18e0953abdb8fa39Spectrum
Predicted GC-MSButyl lactate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-7900000000-9680510d96c60629e320Spectrum
Predicted GC-MSButyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7900000000-4f73500fb21389995bc22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-a82179999ce698b0f28a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c53741d409f9d93721642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-9700000000-4a418d67d17c4fbb8d9d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ab8c56caff50f52ef92c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a9368ecb8053d270775b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-03201e8d035329a8184b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0b3430c93803d6f563122021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-aea47cd19162fb86a2af2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-9800000000-6104392bed8ebcf792ab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9200000000-3fc0a8008cf2d589f2ed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7a10357c2ed3fc412a1e2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID8409
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8738
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40254
CRC / DFC (Dictionary of Food Compounds) IDCVR18-C:MHD24-V
EAFUS ID420
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1106241
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fermented
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference