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Showing metabocard for Ethyl lactate (HMDB0040735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:18:42 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040735
Secondary Accession Numbers
  • HMDB40735
Metabolite Identification
Common NameEthyl lactate
DescriptionEthyl lactate, also known as ethyl 2-hydroxypropanoate, is the ethyl ester obtained of 2-hydroxypropanoic acid. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid. It is an organic compound with the formula CH3CH(OH)CO2CH2CH3. Ethyl lactate is found naturally in small quantities in a wide variety of foods including wine, chicken, and various fruits. The odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. It is also found in cabbage, peas, vinegar, bread, roasted chicken, butter, blackberry, pineapple, raspberry and various wines and spirits. This compound is considered biodegradable and can be used as a water-rinsable degreaser. he odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. Ethyl lactate is produced from biological sources, and can be either the levo (S) form or dextro (R) form, depending on the organism that is the source of the lactic acid. Most biologically sourced ethyl lactate is ethyl (−)-L-lactate (ethyl (S)-lactate). Ethyl lactate is also produced industrially from petrochemical stocks, and this ethyl lactate consists of the racemic mixture of levo and dextro forms. Because both enantiomers are found in nature, and because ethyl lactate is easily biodegradable, it is considered to be a "green solvent". Ethyl lactate and its aqueous solutions are used as sustainable media for organic synthesis. Due to its relatively low toxicity, ethyl lactate is used commonly in pharmaceutical preparations, food additives, and fragrances. Ethyl lactate is also used as solvent for nitrocellulose, cellulose acetate, and cellulose ethers.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040735 (Ethyl lactate)

  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0040735 (Ethyl lactate)

HMDB0040735
     RDKit          3D
Ethyl lactate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6906    0.2174    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.9591   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8021    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.2579   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.0313   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.5209    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.6511   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6327   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.5720    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0498   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.1725    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.1176   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.8639    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7195    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.4112   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.5399   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.9070    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.4229   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0040735 (Ethyl lactate)

  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040735

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3

> <INCHI_KEY>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.136744777224816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.0308724926666668

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999510723529554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673814009528174

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
28.3575

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl lactate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0040735 (Ethyl lactate)

HMDB0040735
     RDKit          3D
Ethyl lactate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6906    0.2174    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.9591   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8021    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.2579   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.0313   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.5209    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.6511   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6327   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.5720    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0498   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.1725    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.1176   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.8639    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7195    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.4112   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.5399   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.9070    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.4229   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0040735 (Ethyl lactate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    8                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0040735 (Ethyl lactate)

COMPND    HMDB0040735
HETATM    1  C1  UNL     1      -2.691   0.217   0.284  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.807  -0.959  -0.050  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.483  -0.802   0.373  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.252   0.258  -0.118  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.313   1.031  -0.925  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.654   0.521   0.258  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.560  -0.651  -0.059  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.142   1.633  -0.373  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.560   0.572   1.323  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.600   1.050  -0.441  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.750  -0.173   0.234  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.899  -1.118  -1.157  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.225  -1.864   0.445  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.654   0.720   1.362  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.298  -0.411  -0.859  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.986  -1.540  -0.399  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.132  -0.907   0.857  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.650   2.423  -0.094  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18
END
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SMILES for HMDB0040735 (Ethyl lactate)

CCOC(=O)C(C)O
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INCHI for HMDB0040735 (Ethyl lactate)

InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl lactic acidGenerator
(+-)-Ethyl 2-hydroxypropanoateHMDB
(+-)-Ethyl 2-hydroxypropionateHMDB
2-Hydroxypropanoic acid ethyl esterHMDB
ActylolHMDB
AcytolHMDB
Ethyl alpha-hydroxypropionateHMDB
Ethyl ester OF lactic acidHMDB
EusolvanHMDB
FEMA 2440HMDB
Lactic acid, ethyl esterHMDB
SolactolHMDB
Ethyl lactateChEBI
Ethyl 2-hydroxypropanoic acidGenerator
Ethyl lactate, (R)-isomerMeSH
Ethyl lactate, (S)-isomerMeSH
Chemical FormulaC5H10O3
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
IUPAC Nameethyl 2-hydroxypropanoate
Traditional Nameethyl lactate
CAS Registry Number97-64-3
SMILES
CCOC(=O)C(C)O
InChI Identifier
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
InChI KeyLZCLXQDLBQLTDK-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point154.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP-0.039 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020545
KNApSAcK IDC00050450
Chemspider ID13837423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl lactate
METLIN IDNot Available
PubChem Compound7344
PDB IDNot Available
ChEBI ID78321
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .