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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:34:27 UTC

Update Date

2021-09-23 17:34:27 UTC

HMDB ID

HMDB0302410

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyl ethyl ketone

Description

Benzyl ethyl ketone, also known as 1-phenyl-2-butanone, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl ethyl ketone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Benzyl ethyl ketone can be found in tea, which makes benzyl ethyl ketone a potential biomarker for the consumption of this food product.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-2-butanone	MeSH

Chemical Formula

C₁₀H₁₂O

Average Molecular Weight

148.2017

Monoisotopic Molecular Weight

148.088815006

IUPAC Name

1-phenylbutan-2-one

Traditional Name

1-phenyl-2-butanone

CAS Registry Number

Not Available

SMILES

CCC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

GKDLTXYXODKDEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302410)

Not Available

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	2.21	ALOGPS
logP	2.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	15.78	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.54 m³·mol⁻¹	ChemAxon
Polarizability	16.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	131.163	32859911
AllCCS	[M+H-H2O]+	126.562	32859911
AllCCS	[M+Na]+	136.692	32859911
AllCCS	[M+NH4]+	135.454	32859911
AllCCS	[M-H]-	133.818	32859911
AllCCS	[M+Na-2H]-	135.156	32859911
AllCCS	[M+HCOO]-	136.697	32859911
DeepCCS	[M+H]+	132.329	30932474
DeepCCS	[M-H]-	128.501	30932474
DeepCCS	[M-2H]-	165.999	30932474
DeepCCS	[M+Na]+	141.457	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyl ethyl ketone,1TMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1434.6	Semi standard non polar	33892256
Benzyl ethyl ketone,1TMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1419.7	Standard non polar	33892256
Benzyl ethyl ketone,1TMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1709.2	Standard polar	33892256
Benzyl ethyl ketone,1TMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1394.3	Semi standard non polar	33892256
Benzyl ethyl ketone,1TMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1364.6	Standard non polar	33892256
Benzyl ethyl ketone,1TMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1704.0	Standard polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1686.6	Semi standard non polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1625.9	Standard non polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #1	CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1868.4	Standard polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1617.7	Semi standard non polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1585.8	Standard non polar	33892256
Benzyl ethyl ketone,1TBDMS,isomer #2	CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1853.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Positive-QTOF	splash10-0002-1900000000-3760bcb3c7c1b3a7a677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Positive-QTOF	splash10-052g-9500000000-989c9939f32c0ab95545	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Positive-QTOF	splash10-052f-9000000000-fd44c02d115ab461cf8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Negative-QTOF	splash10-0002-0900000000-0ce28051a77a373b835a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Negative-QTOF	splash10-0002-3900000000-d3bf1337dc002f058563	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Negative-QTOF	splash10-014l-9300000000-15d3e65d9fbd2ab816c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Positive-QTOF	splash10-000w-6900000000-6fce346a35e0f8a46860	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Positive-QTOF	splash10-0006-9100000000-6ed3cd895cb87f64962e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Positive-QTOF	splash10-0006-9100000000-a696fbb23de6c8797a87	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Negative-QTOF	splash10-0006-9200000000-e215920c4b6d6ec79585	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Negative-QTOF	splash10-0006-9000000000-e62f9c08f70fb0fbb528	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Negative-QTOF	splash10-0006-9000000000-dc0c3055a6f36d0283f9	2021-10-21	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

FDB004444

KNApSAcK ID

Not Available

Chemspider ID

13279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13879

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 Benzyl ethyl ketone (HMDB0302410)

MOL for HMDB0302410 (Benzyl ethyl ketone)

3D MOL for HMDB0302410 (Benzyl ethyl ketone)

3D SDF for HMDB0302410 (Benzyl ethyl ketone)

3D-SDF for HMDB0302410 (Benzyl ethyl ketone)

PDB for HMDB0302410 (Benzyl ethyl ketone)

3D PDB for HMDB0302410 (Benzyl ethyl ketone)

SMILES for HMDB0302410 (Benzyl ethyl ketone)

INCHI for HMDB0302410 (Benzyl ethyl ketone)

Structure for HMDB0302410 (Benzyl ethyl ketone)

3D Structure for HMDB0302410 (Benzyl ethyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra