Chlorobutanol (1,1,1-Trichloro-2-methyl-2-propanol)
CAS No.: 57-15-8 (Anhydrous); 6001-64-5 (Hemihydrate); Note: 76-86-8 is the outdated registry number for this substance
1. Basic Identification
- IUPAC Name: 1,1,1-Trichloro-2-methylpropan-2-ol
- Common Name: Chlorobutanol, Chlorbutol, Acetone Chloroform, Trichloro-tert-butanol
- EINECS No.: 200-995-1
- Molecular Formula: \(\boldsymbol{C_4H_7Cl_3O}\) (Anhydrous); \(\boldsymbol{C_8H_{16}Cl_6O_3}\) (Hemihydrate, ½H₂O)
- Molecular Weight: 177.46 (Anhydrous); 186.47 (Hemihydrate)
- SMILES: CC(C)(O)C(Cl)(Cl)Cl
- UN Number: UN 1993
- HS Code: 2903990090
- Hazard Classification: Class 3 Flammable Liquid (solid sublimable), Packing Group II; GHS Warning Category
- Chemical Category: Halogenated tertiary alcohol, pharmaceutical preservative, mild local anesthetic, cosmetic broad-spectrum antimicrobial
2. Physical & Chemical Properties
Appearance
White or off-white crystalline powder / granular crystal with characteristic mild camphor-like odor; readily sublimes at moderate temperature; commercial mainstream form is hemihydrate (most used in pharma & cosmetics).
Physical Constants
| Parameter | Standard Value | Remarks |
| Melting Point (Anhydrous) | 95–99 ℃ | Fully anhydrous crystal |
| Melting Point (Hemihydrate) | 75–79 ℃ | Loses crystal water while melting |
| Boiling Point | ~167 ℃ | Sublimes significantly before boiling |
| Solid Density | 1.43 g/cm³ |
|
| Solubility in Water | Slightly soluble | Freely soluble in ethanol, acetone, ether, glycerol, chloroform |
| pH of saturated aqueous solution | 5.0–6.0 | Weakly acidic |
| Sublimation Property | Volatile under normal temperature | Releases bacteriostatic vapor |
Core Chemical Characteristics
- Broad-spectrum bacteriostatic & antifungal activity
Inhibits Gram-positive, Gram-negative bacteria, yeast and mold; low skin & eye irritation, approved for ophthalmic, oral and topical pharmaceutical formulations. - Dual function: Preservative + mild local anesthetic
Blocks peripheral nerve sensation, widely applied in dental, wound care and multi-dose eye/nasal preparations. - Alkali-sensitive decomposition
Reacts with strong alkaline solutions upon heating to release toxic chloroform, acetone and chloride salts; forbidden to mix with alkaline raw materials. - Stable under neutral & weakly acidic conditions
Compatible with neutral cosmetic emulsions, buffer solutions and aqueous pharmaceutical vehicles. - Incompatible substances: Strong alkalis, high-concentration oxidants, alkaline surfactants, ammonia.
3. Export Quality Specifications (Pharma / Cosmetic Hemihydrate Grade, USP/NF/BP Compliant)
| Test Item | Standard Spec | Test Method |
| Assay (calculated on anhydrous basis) | 98.0 ~ 100.5 % | HPLC |
| Water Content (Hemihydrate) | 4.5 ~ 5.5 % | Karl Fischer Titration |
| Free Chloride Ion | ≤0.07 % | Argentometric titration |
| Heavy Metals (Pb, As, Cd Total) | ≤10 ppm | AAS / ICP-MS |
| Residual Solvents (Acetone + Chloroform) | ≤50 ppm | GC |
| Sulfated Ash | ≤0.10 % | Gravimetry |
| Melting Range (Hemihydrate) | 75–79 ℃ | Capillary melting point apparatus |
| Appearance | Uniform white crystalline powder, no discoloration or foreign impurities | Visual Inspection |
Anhydrous Industrial Grade ≥99.0%
Low water content, used for organic synthesis intermediate and lab reagent production.
4. Main Industrial Applications
4.1 Pharmaceutical Industry (Core High-Value Field)
- Antimicrobial preservative for multi-dose ophthalmic drops, nasal sprays, ear lotions, oral syrups and injection formulations; prevents microbial contamination with minimal eye mucosal irritation.
- Mild topical anesthetic & antiseptic for dental preparations, wound ointments and burn care creams.
- Stabilizer for biological culture media, protein buffer solutions and diagnostic liquid reagents.
4.2 Cosmetic & Personal Care Industry
- Mild preservative for facial lotion, cream, essence, eye makeup, facial mask and hair care products; effective against mold, yeast and heterotrophic bacteria, lower irritation than parabens and formaldehyde releasers.
- Antimildew agent for water-based cosmetic raw material stock solutions.
4.3 Laboratory & Fine Chemical Synthesis
- Mild bacteriostatic additive for lab biological buffer, cell culture preservation fluid.
- Organic synthesis auxiliary, plasticizer for cellulose ester film raw materials.
4.4 Dental Raw Material
Sedative & antiseptic component in dental cavity filling and dental irrigation solutions.
5. Toxicology, Health Hazards & First Aid
Toxicity Profile
- Acute Oral LD50 (Rat): >2000 mg/kg (Category 4, harmful if swallowed)
- Inhalation hazard: Sublimated vapor irritates respiratory tract; high concentration causes drowsiness, dizziness and narcotic effects.
- Dermal hazard: Mild irritant; long-term continuous contact triggers dry skin and allergic rash for sensitive skin.
- Eye hazard: Severe irritation, conjunctival swelling and blurred vision after direct splash.
- Environmental hazard: Harmful to aquatic life with long-term persistent risks.
Exposure Symptoms
- Inhalation of vapor: Throat stinging, cough, headache, fatigue, lethargy at high concentration.
- Skin contact: Dry tight skin, erythema, itching, contact dermatitis after prolonged exposure.
- Eye splash: Sharp burning pain, conjunctival congestion, temporary vision blur.
- Oral ingestion: Nausea, stomach cramp, vomiting, mild liver metabolic burden.
Complete First-Aid Procedures
- Inhalation: Remove victim to well-ventilated fresh air; supply oxygen if breathing difficulty occurs, send to hospital for observation of nervous system symptoms.
- Skin Contact: Immediately take off contaminated clothing; continuously rinse affected skin with plenty of running clean water for ≥15 minutes.
- Eye Contact: Force open eyelids, flush eyes with large-volume clean cold water non-stop for more than 15 minutes, consult ophthalmologist urgently.
- Oral Intake: DO NOT induce vomiting; drink large amounts of pure water or milk for dilution and seek emergency medical treatment.
6. Storage, Handling & Incompatibility Rules
Mandatory Storage Conditions
- Warehouse classification: Class 3 flammable solid/crystal chemical warehouse, isolated from strong alkalis, oxidants, food and feed materials.
- Temperature control: Store at 10–25 ℃, fully shaded away from direct sunlight and heat sources; high temperature accelerates sublimation and decomposition.
- Sealing requirement: Hermetically sealed PE-lined paper drums / plastic bottles to prevent sublimation loss and odor leakage; warehouse equipped with ventilation system.
- Shelf life: 12 months under original intact sealed packaging; finish use rapidly after opening.
Strictly Separated Incompatible Materials
All mineral strong alkalis, sodium hydroxide, potassium hydroxide, chlorine-containing oxidants, alkaline surfactants, edible raw materials.
Safe Operation Specifications
- Operators wear nitrile chemical-resistant gloves, impact safety goggles and dust-proof masks to avoid inhalation of crystal dust.
- Strictly avoid mixing with alkaline reagents in any production or dilution process. Neutralize waste liquid with weak acid before discharge.
- Small leakage: Collect scattered crystal with dry sand, transfer into sealed plastic hazardous waste barrels.
- Large leakage: Build sand retaining dikes to contain solid dust, prevent rainwater washing into river and sewer systems.
7. Export Packaging & Global Transportation Regulations
Standard Export Packaging Modes
- Pharma/cosmetic hemihydrate crystal grade: 25kg paper drum with inner PE liner bag
- Small lab reagent package: 1kg / 5kg brown anti-light plastic bottle with outer carton
- Anhydrous industrial bulk: 20kg composite plastic drum
UN Transport Compliance Rules
UN 1993, Class 3 Flammable Liquid (sublimable solid), Packing Group II
- Road transport: Vehicles equipped with dry powder & CO₂ fire extinguishers, well ventilated cargo compartment, avoid long-time high-temperature exposure.
- Ocean shipment: Comply with IMDG Class 3 dangerous goods regulations, attach flammable hazard label, stacking height ≤2 layers.
- Loading ban: Mixed loading with strong alkaline chemicals, oxidants, edible goods and drinking water additives is prohibited.
Full Export Document Package
- Batch Certificate of Analysis (COA)
- GHS-compliant MSDS / SDS
- Technical Data Sheet (TDS)
- Marine Dangerous Goods Declaration
- USP/NF Compliance Certificate
- REACH Registration Report
8. GHS Global Hazard Label Statements
Signal Word: Warning
Hazard Statements:
H226 Flammable liquid and vapor (sublimed vapor)
H302 Harmful if swallowed
H315 Causes skin irritation
H319 Causes serious eye irritation
H335 May cause respiratory irritation
H336 May cause drowsiness or dizziness
H412 Harmful to aquatic life with long lasting effects
Precautionary Statements:
P210 Keep away from heat, sparks, open flames, hot surfaces – No smoking
P261 Avoid breathing crystal dust / sublimed vapor
P280 Wear protective gloves, eye protection and dust mask
P305+P351+P338 IF IN EYES: Rinse continuously with clean water for several minutes
P403+P235 Store in a cool, dry, well ventilated warehouse, tightly sealed
P501 Dispose of residues and empty containers as hazardous waste per local regulations
9. Fire Emergency Disposal Plan
Approved Fire Extinguishing Agents
Dry chemical powder, carbon dioxide (CO₂), fine water mist
Forbidden Agents
Strong alkaline foam extinguishing agent (alkali triggers decomposition to release toxic chloroform vapor)
Fire Site Operation Steps
- Evacuate all personnel to upwind safe zone, isolate fire hazard area.
- Cool surrounding packaging drums with water mist to prevent heat-induced sublimation and vapor explosion risk.
- Collect all fire residual solid waste to avoid direct washing into water bodies; treat residues as hazardous waste for centralized incineration.
10. Printable Export COA Template
CERTIFICATE OF ANALYSIS
Product Name: Chlorobutanol Hemihydrate (1,1,1-Trichloro-2-methyl-2-propanol Hemihydrate)
CAS No.: 6001-64-5 (Hemihydrate) / 57-15-8 (Anhydrous)
Grade: Export Pharma Cosmetic USP Grade
Batch No.: ____________
Net Weight: 25kg/drum
Manufacture Date: ____________
| Test Item | Standard Spec | Test Result | Test Method |
| Assay (Anhydrous Basis) | 98.0 ~ 100.5 % |
| HPLC |
| Water Content (Hemihydrate) | 4.5 ~ 5.5 % |
| Karl Fischer Titration |
| Free Chloride | ≤0.07 % |
| Argentometric Titration |
| Heavy Metals (Pb+As+Cd) | ≤10 ppm |
| AAS |
| Residual Acetone & Chloroform | ≤50 ppm |
| GC |
| Sulfated Ash | ≤0.10 % |
| Gravimetry |
| Melting Range | 75–79 ℃ |
| Capillary Melting Point |
| Appearance | White uniform crystalline powder without discoloration | Visual Inspection |
|
Conclusion: This batch complies with USP/NF pharmaceutical standard for Chlorobutanol Hemihydrate.
Inspector Signature: ____________
Issuance Date: ____________
11. E-commerce Listing Copy (Alibaba / Fine Chemical Platforms)
Product Title
Chlorobutanol Hemihydrate CAS 6001-64-5 (76-86-8) USP Grade White Crystal Mild Preservative for Ophthalmic Drugs Cosmetic Lotion Dental Antiseptic Broad Spectrum Antimicrobial
Short Description
Chlorobutanol hemihydrate (C₈H₁₆Cl₆O₃, CAS 6001-64-5, outdated registry 76-86-8) white sublimable crystal complying with USP/NF pharmacopoeia standard. Low-irritation broad-spectrum bacteriostatic & antifungal preservative, widely used for multi-dose eye drops, nasal sprays, cosmetic skincare formulations and dental antiseptic raw material. Full set of UN1993 Class 3 flammable dangerous goods export documents COA, MSDS and TDS available for global bulk drum shipment.
Full Description
Chlorobutanol (Trichloro-tert-butanol) is a classic halogenated tertiary alcohol fine chemical, supplied as hemihydrate white crystal with mild camphor odor, fully compliant with international pharmaceutical monographs BP, JP, USP/NF. It features unique dual performance of broad-spectrum microbial inhibition and mild local anesthetic effect, with far lower mucosal irritation than traditional preservatives.
Core downstream application sectors: multi-dose pharmaceutical preservative for ophthalmic, nasal, oral liquid and topical ointment products; mild anti-mildew preservative for facial cream, essence, eye makeup and hair care cosmetics; dental cavity cleaning and sedative auxiliary raw material; bacteriostatic stabilizer for laboratory biological buffer and cell culture solutions. We supply standard USP pharma cosmetic hemihydrate grade and ≥99.0% anhydrous industrial synthetic grade to meet different production demands.
Packed in 25kg PE-lined paper drums for full-container sea shipment. Classified as UN1993 Class 3 flammable sublimable solid dangerous goods, we provide complete IMDG transport, customs clearance and REACH compliance certificates for stable long-term global supply to pharmaceutical factories and cosmetic manufacturers.
