Record Information
Version1.0
Creation Date2016-05-19 04:33:14 UTC
Update Date2016-11-09 01:15:02 UTC
Accession NumberCHEM014620
Identification
Common NameMagnesium, butylchloro-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC4H10ClMg
Average Molecular Mass117.880 g/mol
Monoisotopic Mass117.032 g/mol
CAS Registry Number693-04-9
IUPAC Nameλ¹-magnesium(1+) ion butyl chloride
Traditional Nameλ¹-magnesium(1+) ion monobutyl chloride
SMILES[Mg+].[Cl-].[CH2]CCC
InChI IdentifierInChI=1S/C4H9.ClH.Mg.H/c1-3-4-2;;;/h1,3-4H2,2H3;1H;;/q;;+1;/p-1
InChI KeyIOEYHLCBYGMQKO-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic metal halides. These are organic compounds containing metals and halogens. Some are ionic while others are covalently bonded.
KingdomOrganic compounds
Super ClassOrganic salts
ClassOrganic metal salts
Sub ClassOrganic metal halides
Direct ParentOrganic metal halides
Alternative Parents
Substituents
  • Organic metal halide
  • Hydrocarbon derivative
  • Organic chloride salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility95.9 g/LALOGPS
logP0.02ALOGPS
logP2.11ChemAxon
logS0.21ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.11 m³·mol⁻¹ChemAxon
Polarizability7.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-fe5db6e6081558caa3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-fe5db6e6081558caa3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-fe5db6e6081558caa3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-414971f0500a5b017341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-414971f0500a5b017341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-414971f0500a5b017341Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available