ContaminantDB: 2-[(dimethylamino)methyl]cyclohexanone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:26:56 UTC

Update Date

2026-08-25 14:19:39 UTC

Accession Number

CHEM044647

Identification

Common Name

2-[(dimethylamino)methyl]cyclohexanone

Class

Small Molecule

Description

2-[(dimethylamino)methyl]cyclohexanone is an organic nitrogen compound with the formula C9H17NO and an average molecular weight of 155.24 g/mol. 2-[(dimethylamino)methyl]cyclohexanone belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₇NO

Average Molecular Mass

155.241 g/mol

Monoisotopic Mass

155.131 g/mol

CAS Registry Number

15409-60-6

IUPAC Name

2-[(dimethylamino)methyl]cyclohexan-1-one

Traditional Name

2-[(dimethylamino)methyl]cyclohexan-1-one

SMILES

CN(C)CC1CCCCC1=O

InChI Identifier

InChI=1S/C9H17NO/c1-10(2)7-8-5-3-4-6-9(8)11/h8H,3-7H2,1-2H3

InChI Key

QDHLEFBSGUGHCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Cyclic ketone
Tertiary aliphatic amine
Ketone
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	115 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.46	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	19.16	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.32 m³·mol⁻¹	ChemAxon
Polarizability	18.42 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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-15a194d581c73bbdae69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-5900000000-93c02b4fc6b5841848d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f25fe3c0b3ad9b08b53a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-aa5fba3248b49aae1720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-2d205e12fe476182260d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9100000000-f0a92a8f2097a64a607e	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

85838

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

2-[(dimethylamino)methyl]cyclohexanone (CHEM044647)

Structure for CHEM044647: 2-[(dimethylamino)methyl]cyclohexanone