ContaminantDB: 1-(2-ethylbutyl)cyclohexanecarbonyl chloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:37:36 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043132

Identification

Common Name

1-(2-ethylbutyl)cyclohexanecarbonyl chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₃ClO

Average Molecular Mass

230.780 g/mol

Monoisotopic Mass

230.144 g/mol

CAS Registry Number

211515-46-7

IUPAC Name

1-(2-ethylbutyl)cyclohexane-1-carbonyl chloride

Traditional Name

1-(2-ethylbutyl)cyclohexane-1-carbonyl chloride

SMILES

CCC(CC)CC1(CCCCC1)C(Cl)=O

InChI Identifier

InChI=1S/C13H23ClO/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3

InChI Key

LAMMLENPKIOKSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Acyl halides

Sub Class

Acyl chlorides

Direct Parent

Acyl chlorides

Alternative Parents

Substituents

Acyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
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	0.0006 g/L	ALOGPS
logP	5.37	ALOGPS
logP	5.04	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.16 m³·mol⁻¹	ChemAxon
Polarizability	26.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-001i-2190000000-aab5e936551e2c621319	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053i-9440000000-6101841942d96c872586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9000000000-ba523c022c281a26149d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-3bdfdfee3cf67f14021d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2390000000-8ebf57495c9717f17dda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-f42355175261ceb1d80b	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

10657125

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

1-(2-ethylbutyl)cyclohexanecarbonyl chloride (CHEM043132)

Structure for CHEM043132: 1-(2-ethylbutyl)cyclohexanecarbonyl chloride