ContaminantDB: trans-4-aminocyclohexan-1-ol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:12:21 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044407

Identification

Common Name

trans-4-aminocyclohexan-1-ol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(cis)-Isomer OF 4-aminocyclohexanol	MeSH
(trans)-Isomer OF 4-aminocyclohexanol	MeSH
4-Aminocyclohexanol	MeSH
HCL(cis)-Isomer OF 4-aminocyclohexanol	MeSH
HCL(trans)-Isomer OF 4-aminocyclohexanol	MeSH
Oxalate(cis)-isomer OF 4-aminocyclohexanol	MeSH
Oxalate(trans)-isomer OF 4-aminocyclohexanol	MeSH

Chemical Formula

C₆H₁₃NO

Average Molecular Mass

115.176 g/mol

Monoisotopic Mass

115.100 g/mol

CAS Registry Number

27489-62-9

IUPAC Name

4-aminocyclohexan-1-ol

Traditional Name

4-aminocyclohexan-1-ol

SMILES

NC1CCC(O)CC1

InChI Identifier

InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2

InChI Key

IMLXLGZJLAOKJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexylamine
Cyclohexanol
Cyclic alcohol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	200 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.21	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	15.26	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.6 m³·mol⁻¹	ChemAxon
Polarizability	13.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9400000000-7b2fa1f1b9b856109572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-9200000000-60ea2ee9183f94f6a531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9000000000-50591eac00f2ad545fc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-ee4101a45d31ab9d8b24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-5900000000-f59c3dfa9f3322445d9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-58d1ec939062ae3adb2d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

81293

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

trans-4-aminocyclohexan-1-ol (CHEM044407)

Structure for CHEM044407: trans-4-aminocyclohexan-1-ol