Showing Compound Ethyl lactate (FDB020545)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:06 UTC

Update date

2019-11-26 03:19:06 UTC

Primary ID

FDB020545

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl lactate

Description

Present in cabbage, peas, vinegar, bread, roasted chicken, butter, blackberry, pineapple, raspberry and various wines and spirits. Flavouring agent Ethyl lactate, also known as lactic acid ethyl ester, is a monobasic ester formed from lactic acid and ethanol, commonly used as a solvent. This compound is considered biodegradable and can be used as a water-rinsable degreaser. 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. Ethyl lactate is found in many foods, some of which are milk and milk products, pineapple, pulses, and tea.

CAS Number

97-64-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl lactic acid	Generator
(+-)-Ethyl 2-hydroxypropanoate	HMDB
(+-)-Ethyl 2-hydroxypropionate	HMDB
2-Hydroxypropanoic acid ethyl ester	HMDB
Actylol	HMDB
Acytol	HMDB
Ethyl alpha-hydroxypropionate	HMDB
Ethyl ester OF lactic acid	HMDB
Eusolvan	HMDB
FEMA 2440	HMDB
Lactic acid, ethyl ester	HMDB
Solactol	HMDB
Ethyl lactate	ChEBI
Ethyl 2-hydroxypropanoic acid	Generator
Ethyl lactate, (R)-isomer	MeSH
Ethyl lactate, (S)-isomer	MeSH
Ethyl α-hydroxypropionate	biospider
Ethyl ester of lactic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	352 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.031	ChemAxon
logS	0.47	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.36 m³·mol⁻¹	ChemAxon
Polarizability	12.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O3

IUPAC name

ethyl 2-hydroxypropanoate

InChI Identifier

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

InChI Key

LZCLXQDLBQLTDK-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C(C)O

Average Molecular Weight

118.1311

Monoisotopic Molecular Weight

118.062994186

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

ethyl ester (CHEBI:78321 )
secondary alcohol (CHEBI:78321 )
lactate ester (CHEBI:78321 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Animal

Plant:

Fabaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Laboratory chemical

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 50.84%; H 8.53%; O 40.63%	DFC
Melting Point	Not Available
Boiling Point	Bp 154°	DFC
Experimental Water Solubility	1000 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-8c06a8c923c7c832f778	Spectrum
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-c67249e8726ec52e2a65	Spectrum
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ed88c07bf74cec56cc26	Spectrum
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-8c06a8c923c7c832f778	Spectrum
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-c67249e8726ec52e2a65	Spectrum
GC-MS	Ethyl lactate, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ed88c07bf74cec56cc26	Spectrum
Predicted GC-MS	Ethyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9000000000-e27685e8e0c21df9e4ca	Spectrum
Predicted GC-MS	Ethyl lactate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-8900000000-07a4e1392fa45154c62d	Spectrum
Predicted GC-MS	Ethyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-ef16a2e55eba97620330	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-9400000000-e437e44801014787b718	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adj-9000000000-e1cf76a9b5e3ea7f9849	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-6900000000-412e8c25a3c5d916a230	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-c7068ba02b18fe30c512	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-70f520a3519e13304bb9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-9100000000-5095141ff87eec00e517	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-86db2920120197e4007b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-a9225243484008fa7a12	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-3d3c7b03e6b2ba1b2250	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-6a17c1e9a23bd645bcfa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-5e0a89d0f134f5a89503	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13837423

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7344

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40735

CRC / DFC (Dictionary of Food Compounds) ID

CVR18-C:MTP98-I

EAFUS ID

1241

Dr. Duke ID

ETHYL-LACTATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
butter	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sharp	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tart	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
butterscotch	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.