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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

2012-09-11 17:41:34 UTC

Update Date

2023-02-21 17:20:01 UTC

HMDB ID

HMDB0031197

Secondary Accession Numbers

HMDB31197

Metabolite Identification

Common Name

2,4,4-Trimethylcyclopentanone

Description

2,4,4-Trimethylcyclopentanone, also known as arylsulfonamide 11C, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on 2,4,4-Trimethylcyclopentanone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Arylsulfonamide 11C	HMDB

Chemical Formula

C₈H₁₄O

Average Molecular Weight

126.1962

Monoisotopic Molecular Weight

126.10446507

IUPAC Name

2,4,4-trimethylcyclopentan-1-one

Traditional Name

2,4,4-trimethylcyclopentan-1-one

CAS Registry Number

4694-12-6

SMILES

CC1CC(C)(C)CC1=O

InChI Identifier

InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3

InChI Key

OXTQEWUBDTVSFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic 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

Cellular substructure

Extracellular (HMDB: HMDB0031197)
Cytoplasm (HMDB: HMDB0031197)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031197)

Source

Endogenous

Endogenous (HMDB: HMDB0031197)

Plant

Plant (HMDB: HMDB0031197)

Exogenous

Food

Food (HMDB: HMDB0031197)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

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	2166 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.55 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.17	ChemAxon
logS	-1.6	ALOGPS
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	0	ChemAxon
Refractivity	37.24 m³·mol⁻¹	ChemAxon
Polarizability	14.98 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]+	127.754	31661259
DarkChem	[M-H]-	123.867	31661259
DeepCCS	[M+H]+	128.969	30932474
DeepCCS	[M-H]-	125.831	30932474
DeepCCS	[M-2H]-	162.373	30932474
DeepCCS	[M+Na]+	137.531	30932474
AllCCS	[M+H]+	124.6	32859911
AllCCS	[M+H-H2O]+	120.0	32859911
AllCCS	[M+NH4]+	128.9	32859911
AllCCS	[M+Na]+	130.2	32859911
AllCCS	[M-H]-	128.4	32859911
AllCCS	[M+Na-2H]-	130.7	32859911
AllCCS	[M+HCOO]-	133.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,4-Trimethylcyclopentanone	CC1CC(C)(C)CC1=O	1278.9	Standard polar	33892256
2,4,4-Trimethylcyclopentanone	CC1CC(C)(C)CC1=O	925.2	Standard non polar	33892256
2,4,4-Trimethylcyclopentanone	CC1CC(C)(C)CC1=O	914.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,4-Trimethylcyclopentanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C)(C)C1	1133.6	Semi standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C)(C)C1	1136.4	Standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #2	CC1CC(C)(C)C=C1O[Si](C)(C)C	1063.9	Semi standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #2	CC1CC(C)(C)C=C1O[Si](C)(C)C	1112.4	Standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1	1363.1	Semi standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1	1318.2	Standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #2	CC1CC(C)(C)C=C1O[Si](C)(C)C(C)(C)C	1289.6	Semi standard non polar	33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #2	CC1CC(C)(C)C=C1O[Si](C)(C)C(C)(C)C	1258.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ec-9100000000-8e85b597a260f9fba329	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone 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 - 2,4,4-Trimethylcyclopentanone 10V, Positive-QTOF	splash10-004i-0900000000-024aa58af3f30abebb75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Positive-QTOF	splash10-004i-7900000000-b5af182e567dd4d5d03e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Positive-QTOF	splash10-1003-9000000000-b2d3fa1140c3921b963d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Negative-QTOF	splash10-004i-0900000000-a0043306e029cebccc14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Negative-QTOF	splash10-004i-0900000000-f09cd97b4c67063e268f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Negative-QTOF	splash10-052g-9100000000-f54d337184b9b8e1978a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Negative-QTOF	splash10-004i-0900000000-b08da4d2091aa16d3bd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Negative-QTOF	splash10-004i-2900000000-7367cd33493a29ca4c09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Negative-QTOF	splash10-0006-9300000000-f339a08ce28f829ae542	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Positive-QTOF	splash10-0a4i-9500000000-6a8cdea0ab82bb09b3f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Positive-QTOF	splash10-052f-9000000000-781cfb1f086579e69fc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Positive-QTOF	splash10-052f-9000000000-a6195f2298fddd008a9b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB003218

KNApSAcK ID

C00057730

Chemspider ID

96588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107324

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1162451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,4-Trimethylcyclopentanone (HMDB0031197)

MOL for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

3D MOL for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

3D SDF for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

3D-SDF for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

PDB for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

3D PDB for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

SMILES for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

INCHI for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

Structure for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

3D Structure for HMDB0031197 (2,4,4-Trimethylcyclopentanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra