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20801

Sigma-Aldrich

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate

meets analytical specification of Ph. Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.)

Synonym(s):

β,β,β-Trichloro-tert-butyl alcohol hemihydrate, ‘Acetone chloroform’, ‘Chlorobutanol’

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About This Item

Linear Formula:
Cl3CC(CH3)2OH · 0.5H2O
CAS Number:
6001-64-5
Molecular Weight:
186.46
Beilstein/REAXYS Number:
878167
EC Number:
249-042-3
MDL number:
MFCD02179352
UNSPSC Code:
41116107
PubChem Substance ID:
57647873
NACRES:
NA.21

Quality Level

200

assay

98-100.5% (calc with ref. to anhyd. subst.)

form

solid

quality

meets analytical specification of Ph. Eur., BP, NF

impurities

≤0.002% heavy metals (as Pb)
4.5-5.5% water (Karl Fischer)

ign. residue

≤0.1% (as SO4)

mp

76-80 °C

anion traces

chloride (Cl-): ≤100 mg/kg

application(s)

pharmaceutical (small molecule)

SMILES string

O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl

InChI

1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2

InChI key

WRWLCXJYIMRJIN-UHFFFAOYSA-N

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Application

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) is a preservative used as a standard for quantifying preservatives in pharmaceutical formulations by using capillary electrophoretic method. It has also been used to anesthetize leeches for preparing c-DNA library from regenerating retzius cells.

Biochem/physiol Actions

Chlorobutanol or 1,1,1-Trichloro-2-methyl-2-propanol is a opthalmic preservative and sedative hypnotic that possess antibacterial and antifungal properties. It also decreases the conduction velocity and induces conduction failure and automaticity within isolated ventricular muscle strips as well as impacts myocardial cells by acting on cell membrane and reduces isometric tension produced by heart.

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H302

Hazard Classifications

Acute Tox. 4 Oral

wgk_germany

WGK 3

flash_point_f

212.0 °F

flash_point_c

100 °C

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
STBK8660
STBK8661
STBK5305
STBK2262
STBK2229

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K Hermsmeyer et al.
The American journal of physiology, 230(2), 306-310 (1976-02-01)
The negative inotropic effect of a commonly used formulation of bradykinin (Sandoz BRS-640) was found to be due to chlorobutanol, a constituent of the preparation. Solutions containing up to 100 mug of crystalline bradykinin/ml had no effect on tension or
Elena S Novitskaya et al.
Clinics in dermatology, 29(3), 295-299 (2011-04-19)
Identifying contact allergens in ophthalmic medications can be a challenging and daunting experience. We summarize data on topical ophthalmic medications with the potential to cause periorbital contact dermatitis and allergic conjunctivitis, highlighting current dilemmas and controversies in this area. The
S Korneev et al.
Invertebrate neuroscience : IN, 3(2-3), 185-192 (1998-10-23)
We have constructed a subtractive cDNA library from regenerating Retzius cells of the leech, Hirudo medicinalis. It is highly enriched in sequences up-regulated during nerve regeneration. Sequence analysis of selected recombinants has identified both novel sequences and sequences homologous to
Małgorzata Jaworska et al.
Journal of separation science, 28(2), 137-143 (2005-03-10)
Preservatives are used to protect pharmaceutical formulations from microbial attack during the period of administration to the patient. Because of their biological activity, preservatives have to be identified and assayed according to the same rules as apply to active components.

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