Butyl lactate (CHEM003869)

Record Information
Version1.0
Creation Date2014-09-11 05:22:02 UTC
Update Date2026-08-23 21:23:43 UTC
Accession NumberCHEM003869
Identification
Common NameButyl lactate
ClassSmall Molecule
Description
Butyl 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
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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.