1,1,1-Trichloro-2-methyl-2-propanol (CED0010693)

Record Information
Version1.0
Creation Date2016-05-22 04:31:09 UTC
Update Date2026-08-22 18:20:04 UTC
Accession NumberCHEM017658
Identification
Common Name1,1,1-Trichloro-2-methyl-2-propanol
ClassSmall Molecule
Description
1,1,1-Trichloro-2-methyl-2-propanol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound has the chemical formula C4H7Cl3O and an average molecular weight of 177.45 g/mol. It functions as an industrial preservative and has one recorded protein target, the voltage-gated inwardly rectifying potassium channel KCNH2. The substance is found in or released from seven recorded sources. These include food preservation within the food, food processing, and cookware category, as well as drinking water and water supply. In the realm of healthcare, pharmaceuticals, and veterinary products, it is associated with antiemetics and antinauseants. It is also present in electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials. Additionally, it is found in household cleaning and consumer products, such as soap detergents, bleaching agents, and perfumes within detergents and soaps. Recorded exposure routes for 1,1,1-Trichloro-2-methyl-2-propanol include oral, nasal, dental, auricular, and topical routes.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
ChloretoneKegg
AcetonchloroformMeSH
Anhydrous chlorobutanolMeSH
ChlorbutolMeSH
Chlorobutanol, anhydrousMeSH
TrichlorbutanolMeSH
Chemical FormulaC4H7Cl3O
Average Molecular Mass177.450 g/mol
Monoisotopic Mass175.956 g/mol
CAS Registry Number57-15-8
IUPAC Name1,1,1-trichloro-2-methylpropan-2-ol
Traditional Namechlorobutanol
SMILESCC(C)(O)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChI KeyOSASVXMJTNOKOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Halohydrin
  • Chlorohydrin
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP2.31ALOGPS
logP1.75ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.27 m³·mol⁻¹ChemAxon
Polarizability14.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4l-9100000000-5e8be8a7a06c4745516dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-0900000000-dfcf026b32e06245ea94Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-289b8ef159cb60ec471eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-5d030791313e05c35133Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-8c7379c6770eaaa71427Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-4feb88629ad953e7fa3dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-3900000000-0f31f3e40e0d4817fd9dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-4670340bab6297d148daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-0900000000-812e05178236c323be91Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00l6-4900000000-4686a227e737cc758e06Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-f27cac203063dbea7704Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-f27cac203063dbea7704Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-f27cac203063dbea7704Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1172.0Log mg/kg[660:2100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
249Antiemetics and antinauseantsHealthcare, pharmaceuticals & veterinary productsNot Available
490Personal care & cosmeticsNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
2 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)0.0778492
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)43.0506
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)719.482
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)149.782
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)329.458
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7733.0
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)1035.24
Click to view 3D structureFarnesyl pyrophosphate synthaseQ4QBL1Leishmania majorPredicted (SEA)99.0242
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7714.39
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)7638.64
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)17.9832
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)17.9832
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)2182.58
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)7576.75
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)7334.41
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7758.92
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)7752.85
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)7747.24
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)7755.57
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7756.58
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)7739.46
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)7742.81
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)118.097
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)7766.71
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7771.84
Concentrations
Not Available
External Links
DrugBank IDDB11386
HMDB IDHMDB0250108
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorobutanol
Chemspider ID13842993
ChEBI IDNot Available
PubChem Compound ID5977
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References