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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:53 UTC

Update Date

2023-02-21 17:30:33 UTC

HMDB ID

HMDB0061898

Secondary Accession Numbers

HMDB61898

Metabolite Identification

Common Name

Methyl-1-cyclopenten-1-yl)-ethanone

Description

Methyl-1-cyclopenten-1-yl)-ethanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Methyl-1-cyclopenten-1-yl)-ethanone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₂O

Average Molecular Weight

124.1803

Monoisotopic Molecular Weight

124.088815006

IUPAC Name

1-(2-methylcyclopent-1-en-1-yl)ethan-1-one

Traditional Name

1-(2-methylcyclopent-1-en-1-yl)ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(C)CCC1

InChI Identifier

InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3

InChI Key

HDURLXYBKGWETC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Source

Exogenous

Exogenous (HMDB: HMDB0061898)

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
Water Solubility	11.6 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.87	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	19.62	ChemAxon
pKa (Strongest Basic)	-4.5	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	1	ChemAxon
Refractivity	37.95 m³·mol⁻¹	ChemAxon
Polarizability	14.54 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
DarkChem	[M+H]+	128.872	31661259
DarkChem	[M-H]-	124.828	31661259
DeepCCS	[M+H]+	133.895	30932474
DeepCCS	[M-H]-	130.846	30932474
DeepCCS	[M-2H]-	167.462	30932474
DeepCCS	[M+Na]+	142.841	30932474
AllCCS	[M+H]+	126.1	32859911
AllCCS	[M+H-H2O]+	121.5	32859911
AllCCS	[M+NH4]+	130.4	32859911
AllCCS	[M+Na]+	131.7	32859911
AllCCS	[M-H]-	127.6	32859911
AllCCS	[M+Na-2H]-	129.8	32859911
AllCCS	[M+HCOO]-	132.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl-1-cyclopenten-1-yl)-ethanone	CC(=O)C1=C(C)CCC1	1475.6	Standard polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone	CC(=O)C1=C(C)CCC1	1016.0	Standard non polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone	CC(=O)C1=C(C)CCC1	1035.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(C)CCC1	1232.3	Semi standard non polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(C)CCC1	1199.0	Standard non polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(C)CCC1	1390.7	Standard polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1	1446.5	Semi standard non polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1	1400.5	Standard non polar	33892256
Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1	1589.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9300000000-cb616c86a9de7a963e6e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Positive-QTOF	splash10-004i-1900000000-1584de79c853b8bbffb5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Positive-QTOF	splash10-00pi-9600000000-ef8bfa597b9302f7a3bd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Positive-QTOF	splash10-0uxr-9000000000-a3f55fb33f64f3c3c5d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Negative-QTOF	splash10-00di-0900000000-dc86e8deaa08975b8b7e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Negative-QTOF	splash10-00e9-6900000000-f5825ccab89665685655	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Negative-QTOF	splash10-001i-9200000000-bbfdbe8cb24aaac34cf7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Negative-QTOF	splash10-05gi-3900000000-dbaf4ba1c64c840bed7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Negative-QTOF	splash10-000x-9300000000-8e6e7a6d82809826fafc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Negative-QTOF	splash10-05ox-9300000000-21cd5309d207bf61e8a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Positive-QTOF	splash10-004i-3900000000-768e357f692cbf27025d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Positive-QTOF	splash10-0006-9100000000-fda2720f31d67a894d1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Positive-QTOF	splash10-0006-9000000000-96207d1c650641341d0e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137847

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 Methyl-1-cyclopenten-1-yl)-ethanone (HMDB0061898)

MOL for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

3D MOL for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

3D SDF for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

3D-SDF for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

PDB for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

3D PDB for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

SMILES for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

INCHI for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

Structure for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

3D Structure for HMDB0061898 (Methyl-1-cyclopenten-1-yl)-ethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra