EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

chlorobutanol anhydrous
2-trichloromethyl-2-propanol

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Name:1,1,1-trichloro-2-methylpropan-2-ol
CAS Number: 57-15-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:200-317-6
FDA UNII:HM4YQM8WRC
Nikkaji Web:J1.380C
MDL:MFCD02179352
XlogP3:2.00 (est)
Molecular Weight:177.45499000
Formula:C4 H7 Cl3 O
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:preservatives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 97.00 °C. @ 760.00 mm Hg
Boiling Point: 167.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.833000 mmHg @ 20.00 °C. (est)
Flash Point: 143.00 °F. TCC ( 61.80 °C. ) (est)
logP (o/w): 2.030
Soluble in:
 water, 3385 mg/L @ 25 °C (est)
 water, 8000 mg/L @ 20 °C (exp)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: preservatives
 
Suppliers:
BOC Sciences
For experimental / research use only.
Chlorobutanol Purity >98%
Capot Chemical
Chlorobutanol
Penta International
CHLOROBUTANOL ANHYDROUS NF
Sigma-Aldrich
For experimental / research use only.
1,1,1-Trichloro-2-methyl-2-propanol hemihydrate PESTANAL®, analytical standard
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-dog LDLo 238 mg/kg
LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.

parenteral-frog LDLo 800 mg/kg
VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.

oral-rabbit LDLo 213 mg/kg
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 8, Pg. 77, 1901.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
preservatives
Recommendation for chlorobutanol anhydrous usage levels up to:
 not for fragrance use.
 
Recommendation for chlorobutanol anhydrous flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
ClinicalTrials.gov:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA GENetic TOXicology:Search
EPA Substance Registry Services (TSCA):57-15-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5977
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1,1,1-trichloro-2-methylpropan-2-ol
Chemidplus:0000057158
 
References:
 1,1,1-trichloro-2-methylpropan-2-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:57-15-8
Pubchem (cid):5977
Pubchem (sid):134970703
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEMBL:View
KEGG (GenomeNet):D01942
HMDB (The Human Metabolome Database):Search
ChemSpider:View
Wikipedia:View
Formulations/Preparations:
•chlorobutanol has been widely employed as very effective preservative in eyedrops, usually in 0.5% concn, without producing clinically recognized ocular disturbance, even though applied several times a day for several yr. •chlorobutanol may be anhyd or it may contain up to about 12 mol of water. label shall indicate whether chlorobutanol is anhyd or hydrate. •grade: usp
 
Potential Blenders and core components note
None Found
 
Potential Uses:
 preservatives
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 acetone chloroform
 chloretone
 chlortran
2-propanol, 1,1,1-trichloro-2-methyl-
 sedaform
 trichlorisobutylalcohol
1,1,1-trichloro-2-methyl-2-propanol
 trichloro-2-methylpropan-2-ol
1,1,1-trichloro-2-methylpropan-2-ol
 trichloro-tert-butanol
 trichloro-tert-butyl alcohol
1,1,1-trichloro-tert-butyl alcohol
tert-trichlorobutyl alcohol
2-trichloromethyl-2-propanol
 
 
Notes:
a colorless to white crystalline compound with a camphoraceous odor and taste. it is a widely used preservative in various pharmaceutical solutions, especially injectables. also, it is an active ingredient in certain oral sedatives and topical anesthetics.
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