Milk Composition Database: Showing metabocard for Cyclohexane (BMDB0062273)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:24:50 UTC

Update Date

2020-04-22 15:51:50 UTC

MCDB ID

BMDB0062273

Secondary Accession Numbers

BMDB62273

Metabolite Identification

Common Name

Cyclohexane

Description

Cyclohexane, also known as hexahydrobenzene or hexamethylene, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Cyclohexane exists as a liquid, possibly soluble (in water), and possibly neutral molecule. Cyclohexane is a potentially toxic compound.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyclohexan	ChEBI
Hexahydrobenzene	ChEBI
Hexamethylene	ChEBI
Hexanaphthene	ChEBI
hexahydro-Benzene	HMDB

Chemical Formula

C₆H₁₂

Average Molecular Weight

84.1595

Monoisotopic Molecular Weight

84.093900384

IUPAC Name

cyclohexane

Traditional Name

cyclohexane

CAS Registry Number

110-82-7

SMILES

C1CCCCC1

InChI Identifier

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key

XDTMQSROBMDMFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cycloalkane (CHEBI:29005 )
a carbohydrate (CPD-8923 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	6.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.055 mg/mL at 25 °C	Not Available
LogP	3.44	Not Available

Predicted Properties

Property	Value	Source
logP	3.46	ALOGPS
logP	2.67	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.61 m³·mol⁻¹	ChemAxon
Polarizability	11.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-c9adeb7bca08187b71b6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-14e97092ea29e622dae3	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-34ac8fd123caac81b782	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-001i-9000000000-0bd8fb51fcff3d162a79	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-c9adeb7bca08187b71b6	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-14e97092ea29e622dae3	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-34ac8fd123caac81b782	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-001i-9000000000-0bd8fb51fcff3d162a79	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-b615c4245974ad3f563b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-9cf791d15a6c7c100243	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-2e3db4a621e8d150655e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0909e8df2dab6a8a3038	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b52cb2415db29a5e580e	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b52cb2415db29a5e580e	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-10ba67e4fd716d27d8f7	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052u-9000000000-ed8117234e8d524e8c12	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-84249c478e4c6109e438	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-15f05f245efaabc1e46d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-8ebf781741cf0155b2cd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1fe2685b7f3004ca04a3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-0ad8ca1202d0c546ee33	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-dac3fa3cc6a9fe8db32a	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Not Available	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	2014-09-23	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 27236769	details

External Links

HMDB ID

HMDB0029597

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cyclohexane

METLIN ID

Not Available

PubChem Compound

8078

PDB ID

CHX

ChEBI ID

29005

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Antunes-Fernandes EC, van Gastelen S, Dijkstra J, Hettinga KA, Vervoort J: Milk metabolome relates enteric methane emission to milk synthesis and energy metabolism pathways. J Dairy Sci. 2016 Aug;99(8):6251-6262. doi: 10.3168/jds.2015-10248. Epub 2016 May 26. [PubMed:27236769 ]

Showing metabocard for Cyclohexane (BMDB0062273)

Structure for BMDB0062273 (Cyclohexane)