Showing Compound Ethyl (±)-3-hydroxybutyrate (FDB020141)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:49 UTC

Update date

2015-07-21 06:42:48 UTC

Primary ID

FDB020141

Secondary Accession Numbers

FDB009392

Chemical Information

FooDB Name

Ethyl (±)-3-hydroxybutyrate

Description

Ethyl (±)-3-hydroxybutyrate, also known as ethyl b-hydroxybutyric acid, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on Ethyl (±)-3-hydroxybutyrate.

CAS Number

35608-64-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(R)-Ethyl 3-hydroxybutyrate	MeSH
(S)-Ethyl 3-hydroxybutyrate	MeSH
Ethyl (±)-3-hydroxybutyrate	manual
Ethyl (±)-3-hydroxybutyric acid	Generator
Ethyl 3-hydroxybutyrate	HMDB
Ethyl 3-hydroxybutyric acid	Generator
Ethyl b-hydroxybutyrate	Generator
Ethyl b-hydroxybutyric acid	Generator
Ethyl beta-hydroxybutyrate	ChEBI
Ethyl beta-hydroxybutyric acid	Generator

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	299 g/L	ALOGPS
logP	0.39	ALOGPS
logP	0.12	ChemAxon
logS	0.35	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-2.6	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	4	ChemAxon
Refractivity	32.98 m³·mol⁻¹	ChemAxon
Polarizability	14.02 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

C6H12O3

IUPAC name

ethyl 3-hydroxybutanoate

InChI Identifier

InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3

InChI Key

OMSUIQOIVADKIM-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CC(C)O

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

Classification

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ethyl ester (CHEBI:87685 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 184-185°	DFC
Charge	Not Available
Density	d25 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 54.53%; H 9.15%; O 36.32%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl 3-hydroxybutyrate, non-derivatized, GC-MS Spectrum	splash10-0079-9100000000-2cfa78e1dd2a78c6c2bf	Spectrum
GC-MS	Ethyl 3-hydroxybutyrate, non-derivatized, GC-MS Spectrum	splash10-0079-9100000000-2cfa78e1dd2a78c6c2bf	Spectrum
Predicted GC-MS	Ethyl 3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056v-9000000000-14ac82ba5f2fa0560c9b	Spectrum
Predicted GC-MS	Ethyl 3-hydroxybutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ei-9800000000-87a106098a2fa722c6e9	Spectrum
Predicted GC-MS	Ethyl 3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl 3-hydroxybutyrate, 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-3900000000-821e1d58f00dc134bc41	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9400000000-6acb5f514fae0d85b0ef	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d91a0f109a961f30b130	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-8900000000-325a24d608d0e012af42	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9300000000-7f99ffb2ccdae5cb99fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-9000000000-01dee6fc7aae342f2cd4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014s-9300000000-a3022f712b79ae845136	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-5c2e49dd5c0a75ce8a0c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-1f8d547cae4e101d9c42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001a-9200000000-77ff4602f5c0979f4de2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052o-9000000000-6baceb257f6b1a134c52	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9000000000-e3acf6e8dfc5bb17bce3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56334

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62572

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40409

CRC / DFC (Dictionary of Food Compounds) ID

GZG28-W:MKV90-T

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Ethyl (±)-3-hydroxybutyrate (FDB020141)

Structure for FDB020141 (Ethyl (±)-3-hydroxybutyrate)