Showing Compound Cyclohexylamine (FDB003478)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:49 UTC

Update date

2020-02-24 19:10:45 UTC

Primary ID

FDB003478

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyclohexylamine

Description

Food contaminant arising from its use as a boiler water additive Cyclohexylamine, also called hexahydroaniline, 1-aminocyclohexane, or aminohexahydrobenzene, is an organic chemical, an amine derived from cyclohexane. It is a clear to yellowish liquid with fishy odor, with melting point of ?17.7 °C and boiling point 134.5 °C, miscible with water. Like other amines, it is of mildly alkaline nature, compared to strong bases such as NaOH, but it is a stronger base than its aromatic sister compound aniline, which differs only in that its ring is aromatic. It is flammable, with flash point at 28.6 °C. Explosive mixtures with air can be formed above 26 °C. It is toxic by both ingestion and inhalation; the inhalation itself may be fatal. It readily absorbs through skin, which it irritates. It is corrosive. Cyclohexylamine is listed as an extremely hazardous substance as defined by Section 302 of the U.S. Emergency Planning and Community Right-to-Know Act.

CAS Number

108-91-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-amino-CYCLOHEXANE	HMDB
1-AMINO-CYCLOHEXANE	biospider
1-Aminocyclohexane	HMDB
1-Cyclohexylamine	HMDB
Aminocyclohexane	HMDB
Aminocylcohexane	HMDB
Aminohexahydrobenzene	HMDB
Aniline, hexahydro-	biospider
Benzenamine, hexahydro-	biospider
CHA	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	7.82 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.17	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.93 m³·mol⁻¹	ChemAxon
Polarizability	12.44 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

C6H13N

IUPAC name

cyclohexanamine

InChI Identifier

InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

InChI Key

PAFZNILMFXTMIY-UHFFFAOYSA-N

Isomeric SMILES

NC1CCCCC1

Average Molecular Weight

99.1741

Monoisotopic Molecular Weight

99.104799421

Classification

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:15773 )
a small molecule (CPD-303 )

Ontology

Physiological effect

Health effect:

Health condition:

Schizophrenia

Disposition

Source:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 36.4°	DFC
Charge	Not Available
Density	d2525 0.87	DFC
Experimental logP	1.49	HANSCH,C ET AL. (1995)
Experimental pKa	10.6
Experimental Water Solubility	1000 mg/mL at 20 oC	MERCK INDEX (1996)
Isoelectric point	Not Available
Mass Composition	C 72.67%; H 13.21%; N 14.12%	DFC
Melting Point	Fp -18°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-9f0030286662e0b15eb9	Spectrum
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-4111cb4650bbc40fe3f4	Spectrum
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0udi-0940000000-63acc27993274132e19f	Spectrum
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-9f0030286662e0b15eb9	Spectrum
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-4111cb4650bbc40fe3f4	Spectrum
GC-MS	Cyclohexylamine, non-derivatized, GC-MS Spectrum	splash10-0udi-0940000000-63acc27993274132e19f	Spectrum
Predicted GC-MS	Cyclohexylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a7i-9000000000-2251611ad13a6a9864a9	Spectrum
Predicted GC-MS	Cyclohexylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-1900000000-07bc7f7b29f19ae75ff1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9100000000-c6ee7d94daa20970cbe2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-9000000000-279ecb6c063cc263eddc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-9000000000-0ee49feae71797bbfabf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4u-9000000000-9e995786680410021ca7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-9200000000-784fd5e818b551146b97	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-2900000000-83bc50475e32e1dc37f4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-9000000000-0d2e0e3482cb8de41093	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-7900000000-1e27502918a80e955ad4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0zfu-9400000000-d80f5133631de0c361d5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9100000000-79e9d24c3f37f85d7271	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-9200000000-3b7fc0916b900264cf8b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-4900000000-b7c1c4e789b158ab26e6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-2fcad6de58a2ad4c68df	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-9700000000-ac86d5f2a123dcdbbe60	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-e1f7dea6f0513580722d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9000000000-850154bca79ef5f0eb1c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-8a4775d4b9df25ee27ee	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-5900000000-a13e46624e186ef48e40	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-9700000000-2f046d7c96551ced376f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6a969aff90392ba70200	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-f3599eae069cb694be4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-6f77653ebb216d6e5504	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-9000000000-4f9602f5225c66054873	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-9026c27716a040616792	2021-09-22	View Spectrum