Showing Compound Cyclohexane (FDB000761)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-02-24 19:10:13 UTC

Primary ID

FDB000761

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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 has been detected, but not quantified in, several different foods, such as apples (Malus pumila), celeriacs (Apium graveolens var. rapaceum), celery stalks (Apium graveolens var. dulce), kohlrabis (Brassica oleracea var. gongylodes), and milk (cow). This could make cyclohexane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyclohexane.

CAS Number

110-82-7

Structure

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

Synonyms

Show entries

Search:

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H12

IUPAC name

cyclohexane

InChI Identifier

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

InChI Key

XDTMQSROBMDMFD-UHFFFAOYSA-N

Isomeric SMILES

C1CCCCC1

Average Molecular Weight

84.1595

Monoisotopic Molecular Weight

84.093900384

Classification

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 )

Ontology

Physiological effect

Health effect:

Health condition:

Respiratory, thoracic and mediastinal disorders:

Cough

Gastrointestinal disorders:

Psychiatric disorders:

Depression

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Role

Environmental role:

Air pollutant

Industrial application:

Food and nutrition

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp 81°	DFC
Charge	Not Available
Density	d204 0.78	DFC
Experimental logP	3.44	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.055 mg/mL at 25 oC	MCAULIFFE,C (1966)
Isoelectric point	Not Available
Mass Composition	C 85.63%; H 14.37%	DFC
Melting Point	Mp 6.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-dac3fa3cc6a9fe8db32a	2014-09-20	View Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-c9adeb7bca08187b71b6	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-14e97092ea29e622dae3	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-34ac8fd123caac81b782	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-0bd8fb51fcff3d162a79	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-c9adeb7bca08187b71b6	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-14e97092ea29e622dae3	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-34ac8fd123caac81b782	Spectrum
GC-MS	Cyclohexane, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-0bd8fb51fcff3d162a79	Spectrum
Predicted GC-MS	Cyclohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9000000000-b615c4245974ad3f563b	Spectrum
Predicted GC-MS	Cyclohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Cyclohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-9cf791d15a6c7c100243	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-2e3db4a621e8d150655e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0909e8df2dab6a8a3038	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b52cb2415db29a5e580e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b52cb2415db29a5e580e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-10ba67e4fd716d27d8f7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052u-9000000000-ed8117234e8d524e8c12	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-84249c478e4c6109e438	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-15f05f245efaabc1e46d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-8ebf781741cf0155b2cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1fe2685b7f3004ca04a3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-0ad8ca1202d0c546ee33	2021-09-23	View Spectrum