4-chlorobutyl 3,4-dimethoxybenzoate
C13H17ClO4
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Identification
- CAS Number
- 69788-75-6
- EC Number
- 410-950-1
- UN Number
- 3077
- Index Number
- 607-342-00-5
- PubChem CID
- 12843121
Physical-chemical properties
- Molecular Formula
- C13H17ClO4
- Molar Mass
- 272.72 g/mol
- IUPAC Name
- 4-chlorobutyl 3,4-dimethoxybenzoate
Chemical Identifiers
- InChI
- InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
- InChI Key
- VDKIZIBOFDIQRW-UHFFFAOYSA-N
Overview
4-chlorobutyl 3,4-dimethoxybenzoate (CAS 69788-75-6) is an aromatic ester compound with chlorinated alkyl chain and methoxy substituents on the benzene ring. This specialized chemical intermediate belongs to the family of substituted benzoate esters, characterized by its unique combination of a dimethoxy-substituted benzoic acid core linked to a 4-chlorobutyl chain. With the molecular formula C13H17ClO4 and a molecular weight of 272.72 g/mol, this compound exhibits distinctive properties that make it valuable for various industrial applications. The presence of both electron-donating methoxy groups on the aromatic ring and the terminal chlorine atom provides versatile reactivity patterns for synthetic chemistry. From a safety perspective, 4-chlorobutyl 3,4-dimethoxybenzoate is classified as a skin sensitizer (Skin Sens. 1) and poses chronic aquatic toxicity concerns (Aquatic Chronic 2), requiring appropriate handling precautions including personal protective equipment and environmental containment measures. The compound carries a Warning signal word and is associated with GHS07 and GHS09 pictograms, indicating health and environmental hazards respectively. Transportation falls under ADR Class 9 miscellaneous dangerous goods. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, specialty polymer production, and as a building block for agrochemical formulations. The compound's structural similarity to other chlorinated esters like ethyl 6,8-dichlorooctanoate makes it particularly useful in developing materials with specific solubility and reactivity profiles. Its methoxy-substituted aromatic system also finds applications in fragrance and flavor chemistry, where controlled release properties are desired. OYSI maintains reliable supply chains for 4-chlorobutyl 3,4-dimethoxybenzoate to support European industrial customers across pharmaceutical, chemical manufacturing, and specialty materials sectors.
Safety & Classification
Skin Sens. 1; Aquatic Chronic 2
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Skin Contact
Measures if substance contacts the skin
First Aid Actions
- +P302IF ON SKIN:
- +P352Wash with plenty of water.
- +P361Take off immediately all contaminated clothing.
- +P313Get medical advice/attention.
Related hazard statements:
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 4-Chlorbutylveratrat, fest |
| Marine Pollutant | No |
Frequently Asked Questions
What is 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is an organic chemical compound with the molecular formula C13H17ClO4 and CAS number 69788-75-6. This benzoate ester has a molecular weight of 272.72 g/mol and contains both chlorine and methoxy functional groups. It is classified as a skin sensitizer and presents chronic aquatic toxicity, requiring careful handling in industrial applications.
What are the physicochemical properties of 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is an organic ester compound with a molecular weight of 272.72 g/mol. Its structure contains a chlorobutyl chain attached to a dimethoxybenzoate group, giving it both hydrophilic and lipophilic characteristics. The compound's exact physical state, color, and solubility properties depend on temperature and storage conditions, but its ester nature suggests limited water solubility.
What is 4-chlorobutyl 3,4-dimethoxybenzoate used for?
4-chlorobutyl 3,4-dimethoxybenzoate is primarily used as an intermediate in organic synthesis and pharmaceutical manufacturing. Its benzoate ester structure makes it suitable for chemical reactions requiring specific functional groups. The compound may also serve in specialty chemical applications where controlled reactivity of the chlorobutyl and dimethoxybenzoate moieties is desired for producing more complex molecules.
How to handle 4-chlorobutyl 3,4-dimethoxybenzoate safely?
4-chlorobutyl 3,4-dimethoxybenzoate requires careful handling due to its skin sensitization potential (Skin Sens. 1). Use appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Ensure adequate ventilation in work areas and avoid direct skin contact. Follow GHS07 pictogram warnings and implement proper hygiene measures. Training on sensitization risks is essential for all personnel handling this material.
How to store 4-chlorobutyl 3,4-dimethoxybenzoate correctly?
4-chlorobutyl 3,4-dimethoxybenzoate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers properly labeled with GHS07 and GHS09 pictograms. Store away from aquatic environments due to its chronic aquatic toxicity classification (Aquatic Chronic 2). Maintain inventory records and ensure first-in, first-out rotation to prevent degradation.
What to do in case of contact with 4-chlorobutyl 3,4-dimethoxybenzoate?
Immediate action is required if contact occurs with 4-chlorobutyl 3,4-dimethoxybenzoate due to its skin sensitization properties. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with clean water. Seek medical attention if irritation persists or allergic reactions develop. Do not induce vomiting if ingested.
How to dispose of 4-chlorobutyl 3,4-dimethoxybenzoate properly?
4-chlorobutyl 3,4-dimethoxybenzoate must be disposed of according to local and national hazardous waste regulations due to its environmental classification (Aquatic Chronic 2). Contact licensed waste disposal companies for proper treatment and disposal. Never discharge into drains, soil, or water bodies. Contaminated packaging should also be treated as hazardous waste. Maintain disposal records for regulatory compliance and environmental protection.
How to transport 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transport purposes. Use appropriate UN-approved packaging and ensure proper labeling with hazard diamonds and identification numbers. Transport documents must include correct shipping names and classifications. Drivers require ADR training, and vehicles must carry appropriate emergency equipment. Follow international dangerous goods transport regulations for safe shipment.
Is 4-chlorobutyl 3,4-dimethoxybenzoate subject to specific regulations?
4-chlorobutyl 3,4-dimethoxybenzoate is subject to REACH registration requirements in the European Union and must comply with CLP classification and labeling regulations. It carries Warning signal word with GHS07 and GHS09 pictograms due to skin sensitization and aquatic toxicity properties. The compound is not currently listed as a Substance of Very High Concern (SVHC), but users must follow occupational safety regulations and environmental protection measures.
Where to buy 4-chlorobutyl 3,4-dimethoxybenzoate in Europe?
4-chlorobutyl 3,4-dimethoxybenzoate is available through OYSI, a specialized European distributor of technical chemicals and intermediates. OYSI provides this compound with proper documentation including safety data sheets, certificates of analysis, and regulatory compliance information. As an established chemical distributor, OYSI ensures reliable supply chains and technical support for industrial customers requiring this specialty benzoate ester compound.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.