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Record Information
Version1.0
Creation Date2014-09-11 05:22:02 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003869
Identification
Common NameButyl lactate
ClassSmall Molecule
DescriptionButyl lactate is a flavouring agent.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Flavouring Agent
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC7H14O3
Average Molecular Mass146.184 g/mol
Monoisotopic Mass146.094 g/mol
CAS Registry Number138-22-7
IUPAC Namebutyl 2-hydroxypropanoate
Traditional Namebutyl lactate
SMILESCCCCOC(=O)C(C)O
InChI IdentifierInChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
InChI KeyMRABAEUHTLLEML-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-28 °C
Boiling PointNot Available
Solubility40 mg/mL at 20 °C
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0005-9000000000-f71a18e0953abdb8fa39View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-e4eacc0f272d55fc90b8View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-6516285fe67bf8cb527cView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-9c99e5b0f34ee8b651dbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-746a83cab5dda7b0742dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-d44aa234690399728fa5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-014i-7900000000-9680510d96c60629e320View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-e4eacc0f272d55fc90b8View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-6516285fe67bf8cb527cView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-9c99e5b0f34ee8b651dbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-746a83cab5dda7b0742dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-d44aa234690399728fa5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7900000000-4f73500fb21389995bc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-a82179999ce698b0f28aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c53741d409f9d9372164View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-9700000000-4a418d67d17c4fbb8d9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ab8c56caff50f52ef92cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a9368ecb8053d270775bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-03201e8d035329a8184bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0b3430c93803d6f56312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-aea47cd19162fb86a2afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-9800000000-6104392bed8ebcf792abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9200000000-3fc0a8008cf2d589f2edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7a10357c2ed3fc412a1eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-052b-9000000000-10ae7229e59ba64fa82aView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040254
FooDB IDFDB019971
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8409
ChEBI IDNot Available
PubChem Compound ID8738
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.