Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:06:28 UTC

Update Date

2021-09-24 05:06:28 UTC

HMDB ID

HMDB0303848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ethyl 4-hydroxybutanoate

Description

Ethyl 4-hydroxybutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Ethyl 4-hydroxybutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 4-hydroxybutanoic acid	Generator

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

IUPAC Name

ethyl 4-hydroxybutanoate

Traditional Name

ethyl 4-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCCO

InChI Identifier

InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3

InChI Key

AYPJVXQBVHCUCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Caramel

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303848)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.43	ALOGPS
logP	-0.012	ChemAxon
logS	0.22	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	-2.4	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	5	ChemAxon
Refractivity	33.32 m³·mol⁻¹	ChemAxon
Polarizability	14.25 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	131.794	32859911
AllCCS	[M+H-H2O]+	127.715	32859911
AllCCS	[M+Na]+	136.691	32859911
AllCCS	[M+NH4]+	135.595	32859911
AllCCS	[M-H]-	131.495	32859911
AllCCS	[M+Na-2H]-	134.306	32859911
AllCCS	[M+HCOO]-	137.436	32859911
DeepCCS	[M+H]+	128.392	30932474
DeepCCS	[M-H]-	126.027	30932474
DeepCCS	[M-2H]-	162.27	30932474
DeepCCS	[M+Na]+	137.07	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ethyl 4-hydroxybutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9000000000-d419d83844cdc37b2f92	2016-09-22	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Negative-QTOF	splash10-001r-6900000000-0fef5ef3d971af82fd39	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Negative-QTOF	splash10-0019-9400000000-d4fa2eabb9e2623e82e2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Negative-QTOF	splash10-052u-9000000000-219a2070c1cc524b37f3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Negative-QTOF	splash10-000j-9300000000-9cf3799e75ee7eed40d3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Negative-QTOF	splash10-00ku-9000000000-d89a8d30173203f2ccf6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Negative-QTOF	splash10-0aor-9000000000-0636e3da8ddbc0b361b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Positive-QTOF	splash10-0159-3900000000-ba4f616eaeac64f1de9a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Positive-QTOF	splash10-00kk-9200000000-313b572e5eab8398d391	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Positive-QTOF	splash10-054o-9000000000-47b496863489339e04b1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 10V, Positive-QTOF	splash10-0a4v-9100000000-c3c8964f1fa7120d62f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 20V, Positive-QTOF	splash10-0002-9000000000-47071c011644768c2567	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ethyl 4-hydroxybutanoate 40V, Positive-QTOF	splash10-052p-9000000000-964dafabee0f1c13c956	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029662

KNApSAcK ID

C00050445

Chemspider ID

317608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

357772

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for ethyl 4-hydroxybutanoate (HMDB0303848)

MOL for HMDB0303848 (ethyl 4-hydroxybutanoate)

3D MOL for HMDB0303848 (ethyl 4-hydroxybutanoate)

3D SDF for HMDB0303848 (ethyl 4-hydroxybutanoate)

3D-SDF for HMDB0303848 (ethyl 4-hydroxybutanoate)

PDB for HMDB0303848 (ethyl 4-hydroxybutanoate)

3D PDB for HMDB0303848 (ethyl 4-hydroxybutanoate)

SMILES for HMDB0303848 (ethyl 4-hydroxybutanoate)

INCHI for HMDB0303848 (ethyl 4-hydroxybutanoate)

Structure for HMDB0303848 (ethyl 4-hydroxybutanoate)

3D Structure for HMDB0303848 (ethyl 4-hydroxybutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra