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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:49 UTC

Update Date

2023-02-21 17:16:35 UTC

HMDB ID

HMDB0003315

Secondary Accession Numbers

HMDB03315

Metabolite Identification

Common Name

Cyclohexanone

Description

Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95% of its manufacturing is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approximately 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patient's case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID:10476412 , 16925936 , 16477465 ).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyclohexyl ketone	ChEBI
Ketocyclohexane	ChEBI
Ketohexamethylene	ChEBI
Oxocyclohexane	ChEBI
ANON	HMDB
Anone	HMDB
Cicloesanone	HMDB
Cyclic ketone	HMDB
Cyclohexanon	HMDB
Cyclohexanone homopolymer	HMDB
Cykloheksanon	HMDB
Hexanon	HMDB
Hytrol O	HMDB
Hytrolo	HMDB
Nadone	HMDB
Pimelic ketone	HMDB
Pimelin ketone	HMDB
Rcra waste number u057	HMDB
Sextone	HMDB

Chemical Formula

C₆H₁₀O

Average Molecular Weight

98.143

Monoisotopic Molecular Weight

98.073164942

IUPAC Name

cyclohexanone

Traditional Name

cyclohexanone

CAS Registry Number

108-94-1

SMILES

O=C1CCCCC1

InChI Identifier

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

InChI Key

JHIVVAPYMSGYDF-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

cyclohexanones (CHEBI:17854 )
a small molecule (CYCLOHEXANONE )

Ontology

Feces (PMID: 17314143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003315)

Source

Exogenous

Exogenous (HMDB: HMDB0003315)

Food

Food (HMDB: HMDB0003315)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Sweet basil (FooDB: FOOD00119)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Endogenous

Endogenous (HMDB: HMDB0003315)

Plant

Plant (HMDB: HMDB0003315)
Poaceae (HMDB: HMDB0003315)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0003315)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-31 °C	Not Available
Boiling Point	154.00 to 156.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	25 mg/mL at 25 °C	Not Available
LogP	0.81	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.6 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.49	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Basic)	-7.3	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	28.25 m³·mol⁻¹	ChemAxon
Polarizability	11.16 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]+	119.783	31661259
DarkChem	[M-H]-	113.778	31661259
DeepCCS	[M+H]+	129.032	30932474
DeepCCS	[M-H]-	126.826	30932474
DeepCCS	[M-2H]-	162.322	30932474
DeepCCS	[M+Na]+	137.142	30932474
AllCCS	[M+H]+	121.9	32859911
AllCCS	[M+H-H2O]+	116.9	32859911
AllCCS	[M+NH4]+	126.5	32859911
AllCCS	[M+Na]+	127.8	32859911
AllCCS	[M-H]-	121.9	32859911
AllCCS	[M+Na-2H]-	125.1	32859911
AllCCS	[M+HCOO]-	128.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexanone	O=C1CCCCC1	1283.1	Standard polar	33892256
Cyclohexanone	O=C1CCCCC1	845.6	Standard non polar	33892256
Cyclohexanone	O=C1CCCCC1	886.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexanone,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCC1	1116.1	Semi standard non polar	33892256
Cyclohexanone,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCC1	1114.0	Standard non polar	33892256
Cyclohexanone,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCC1	1295.8	Standard polar	33892256
Cyclohexanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCC1	1308.5	Semi standard non polar	33892256
Cyclohexanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCC1	1289.3	Standard non polar	33892256
Cyclohexanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCC1	1503.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052b-9000000000-7f647b6a300fe214ba1c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-88641988de1851f0ca4a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-ef33444a3514a2701f27	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-e12b443f04b3874cc4a3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-6c26c5016354e3daff39	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-0a4m-9000000000-cc5c0d1047cc29ad4505	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052b-9000000000-7f647b6a300fe214ba1c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-88641988de1851f0ca4a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-ef33444a3514a2701f27	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-e12b443f04b3874cc4a3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-052f-9000000000-6c26c5016354e3daff39	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexanone EI-B (Non-derivatized)	splash10-0a4m-9000000000-cc5c0d1047cc29ad4505	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-676979762c05de37295f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-033d5d3e517e312e7ca4	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-9000000000-ca81dd5928fb0f8c16fc	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0036-9000000000-f3a92fc2703dc2e7ac49	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0036-9000000000-96a8b1e4fcd8526498c7	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (VARIAN MAT-44) , Positive-QTOF	splash10-052b-9000000000-61827fde8b35540ae236	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (HITACHI RMU-6M) , Positive-QTOF	splash10-052f-9000000000-88641988de1851f0ca4a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (HITACHI RMU-7M) , Positive-QTOF	splash10-0a4l-9000000000-a54e798882ebeac562d5	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (JEOL JMS-D-3000) , Positive-QTOF	splash10-052f-9000000000-6a7154ca19de3cc98715	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (HITACHI M-80B) , Positive-QTOF	splash10-052f-9000000000-b22778e6dc417b973b8d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyclohexanone EI-B (HITACHI RMU-6M) , Positive-QTOF	splash10-0a4m-9000000000-cc5c0d1047cc29ad4505	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 10V, Positive-QTOF	splash10-0002-9000000000-7d7a09c152ff6936e906	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 20V, Positive-QTOF	splash10-0002-9000000000-1ccd9e64aac47d6a0d5b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 40V, Positive-QTOF	splash10-052f-9000000000-7df9b0d241ad009abf2f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 10V, Negative-QTOF	splash10-0002-9000000000-9faec66ab8e398a57ac8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 20V, Negative-QTOF	splash10-0002-9000000000-9faec66ab8e398a57ac8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 40V, Negative-QTOF	splash10-00kg-9000000000-7ab3d0ee8fbd2e735805	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 10V, Negative-QTOF	splash10-0002-9000000000-21c5ae8d52f2e0f4cd33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 20V, Negative-QTOF	splash10-0002-9000000000-be188196f07ccf1be01c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 40V, Negative-QTOF	splash10-0002-9000000000-f4aaa1a445ebe821a986	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 10V, Positive-QTOF	splash10-0532-9000000000-b4fe4dffc288586a2cdc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 20V, Positive-QTOF	splash10-0a4i-9000000000-f7bae72cd20f0ffb5390	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexanone 40V, Positive-QTOF	splash10-0a4i-9000000000-76725ae76099c3e8afc0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

Not Available

Biospecimen Locations

Feces

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	24811995	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohn's disease	24811995	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]

Associated OMIM IDs

266600 (Crohn's disease)

External Links

DrugBank ID

DB02060

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cyclohexanone

METLIN ID

Not Available

PubChem Compound

7967

PDB ID

Not Available

ChEBI ID

17854

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1098591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Zheng M, McErlane KM, Ong MC: Hydromorphone metabolites: isolation and identification from pooled urine samples of a cancer patient. Xenobiotica. 2002 May;32(5):427-39. [PubMed:12065064 ]
Authors unspecified: Cyclohexanone. IARC Monogr Eval Carcinog Risks Hum. 1999;71 Pt 3:1359-64. [PubMed:10476412 ]
Muttray A, Haxel B, Mann W, Letzel S: [Toxic anosmia and rhinitis due to occupational solvent exposure]. HNO. 2006 Nov;54(11):883-7. [PubMed:16477465 ]
Walker R, Flanagan RJ, Lennard MS, Mills GA, Walker V: Solid-phase microextraction: investigation of the metabolism of substances that may be abused by inhalation. J Chromatogr Sci. 2006 Aug;44(7):387-93. [PubMed:16925936 ]

Showing metabocard for Cyclohexanone (HMDB0003315)

MOL for HMDB0003315 (Cyclohexanone)

3D MOL for HMDB0003315 (Cyclohexanone)

3D SDF for HMDB0003315 (Cyclohexanone)

3D-SDF for HMDB0003315 (Cyclohexanone)

PDB for HMDB0003315 (Cyclohexanone)

3D PDB for HMDB0003315 (Cyclohexanone)

SMILES for HMDB0003315 (Cyclohexanone)

INCHI for HMDB0003315 (Cyclohexanone)

Structure for HMDB0003315 (Cyclohexanone)

3D Structure for HMDB0003315 (Cyclohexanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra