Methyl 3-acetylsulfanyl-2-methylpropanoate

C7H12O3S

methyl 3-acetylsulfanyl-2-methylpropanoate

CAS97101-46-7
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
97101-46-7
EC Number
411-040-7
UN Number
3082
Index Number
607-299-00-2
PubChem CID
10910100

Physical-chemical properties

Molecular Formula
C7H12O3S
Molar Mass
176.24 g/mol
IUPAC Name
methyl 3-acetylsulfanyl-2-methylpropanoate

Chemical Identifiers

InChI
InChI=1S/C7H12O3S/c1-5(7(9)10-3)4-11-6(2)8/h5H,4H2,1-3H3
InChI Key
ODXYWRPJDYJIPT-UHFFFAOYSA-N

Overview

Methyl 3-acetylsulfanyl-2-methylpropanoate (CAS 97101-46-7) is an organosulfur ester compound featuring both acetyl and methylpropanoate functional groups. This specialty chemical compound belongs to the class of sulfur-containing esters, characterized by its molecular formula C7H12O3S and molecular weight of 176.24 g/mol. The compound's structure incorporates an acetylsulfanyl group attached to a methylated propanoate backbone, giving it unique reactivity properties that make it valuable in various industrial applications. Its EC number 411-040-7 confirms its registration status for commercial use within European markets. From a safety perspective, methyl 3-acetylsulfanyl-2-methylpropanoate requires careful handling protocols. The compound is classified under multiple hazard categories including Acute Toxicity Category 4, Skin Sensitization Category 1, and both Acute and Chronic Aquatic Toxicity Category 1. These classifications mandate the use of GHS07 and GHS09 pictograms on packaging, along with the "Warning" signal word. Transportation falls under ADR Class 9 (miscellaneous dangerous substances), requiring appropriate documentation and handling procedures during shipment. Industrial applications for this organosulfur compound typically include its use as an intermediate in pharmaceutical synthesis, where its reactive sulfanyl group enables specific chemical transformations. The compound also finds application in agrochemical manufacturing and specialty polymer production. While structurally distinct from compounds like 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate, both serve important roles in synthetic organic chemistry as building blocks for more complex molecules. OYSI maintains reliable supply chains for methyl 3-acetylsulfanyl-2-methylpropanoate, ensuring consistent availability for European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H317

May cause an allergic skin reaction.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

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

Irritant

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:

Ingestion

Harmful

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

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 Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameMethyl-3-(acetylthio)-2-methylpropanoat
Marine PollutantNo

Frequently Asked Questions

What is methyl 3-acetylsulfanyl-2-methylpropanoate?

Methyl 3-acetylsulfanyl-2-methylpropanoate is an organic sulfur compound with the molecular formula C7H12O3S and CAS number 97101-46-7. This chemical features both ester and thioester functional groups in its structure, with a molecular weight of 176.24 g/mol. It is classified as a hazardous substance requiring careful handling due to its acute toxicity, skin sensitization properties, and aquatic toxicity. The compound is commonly used in industrial applications requiring specific sulfur-containing organic intermediates.

What are the physicochemical properties of methyl 3-acetylsulfanyl-2-methylpropanoate?

Methyl 3-acetylsulfanyl-2-methylpropanoate is a liquid organic compound with a molecular weight of 176.24 g/mol. As a sulfur-containing ester, it typically exhibits moderate volatility and characteristic sulfur-related odor properties. The compound contains both hydrophilic ester groups and lipophilic alkyl chains, affecting its solubility profile. Its chemical structure suggests moderate stability under normal conditions, though specific physical parameters like boiling point and density may vary depending on purity and environmental conditions.

What is methyl 3-acetylsulfanyl-2-methylpropanoate used for?

Methyl 3-acetylsulfanyl-2-methylpropanoate serves as a chemical intermediate in organic synthesis and industrial manufacturing processes. Its unique combination of ester and thioester functional groups makes it valuable for producing specialized compounds in pharmaceutical, agrochemical, and fine chemical industries. The compound is particularly useful in reactions requiring sulfur-containing building blocks or as a precursor for more complex organic molecules. Its applications typically involve professional industrial use rather than consumer products due to its hazardous classification.

How to handle methyl 3-acetylsulfanyl-2-methylpropanoate safely?

Methyl 3-acetylsulfanyl-2-methylpropanoate requires careful handling due to its Acute Tox. 4 and Skin Sens. 1 classifications. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing to prevent skin and eye contact. Work in well-ventilated areas or use local exhaust ventilation to minimize inhalation exposure. Avoid generating vapors or mists, and ensure emergency shower and eyewash facilities are readily accessible. Handle only by trained personnel familiar with chemical safety procedures and the substance's specific hazard profile.

How to store methyl 3-acetylsulfanyl-2-methylpropanoate correctly?

Methyl 3-acetylsulfanyl-2-methylpropanoate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Given its skin sensitization and aquatic toxicity properties, storage areas must be designed to prevent environmental release and human exposure. Keep containers upright and properly labeled according to GHS requirements with Warning signal word and appropriate pictograms (GHS07, GHS09). Store separately from incompatible materials and ensure adequate spill containment measures are in place.

What to do in case of contact with methyl 3-acetylsulfanyl-2-methylpropanoate?

Immediate action is required following contact with methyl 3-acetylsulfanyl-2-methylpropanoate due to its acute toxicity and skin sensitization potential. For skin contact, immediately remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, rinse immediately with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact emergency services if symptoms develop.

How to dispose of methyl 3-acetylsulfanyl-2-methylpropanoate properly?

Methyl 3-acetylsulfanyl-2-methylpropanoate must be disposed of as hazardous waste through licensed waste management contractors due to its toxicity and environmental hazard classification. Never dispose of this substance through regular drains, soil, or municipal waste systems as it poses risks to aquatic environments (Aquatic Acute 1, Aquatic Chronic 1). Collect waste in appropriate containers, properly labeled and segregated from other chemicals. Follow local and national regulations for hazardous waste disposal, including proper documentation and manifesting procedures required by environmental authorities.

How to transport methyl 3-acetylsulfanyl-2-methylpropanoate?

Methyl 3-acetylsulfanyl-2-methylpropanoate is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation according to international dangerous goods regulations. Packages must bear proper shipping names, UN numbers, and hazard labels as specified in ADR requirements. Transport vehicles must comply with Class 9 regulations, and drivers need appropriate dangerous goods training certification. Ensure proper segregation from incompatible materials during transport and maintain required transport documents.

Is methyl 3-acetylsulfanyl-2-methylpropanoate subject to specific regulations?

Methyl 3-acetylsulfanyl-2-methylpropanoate is subject to multiple regulatory frameworks including REACH registration requirements in Europe and CLP classification obligations. The substance is classified under GHS with specific hazard categories (Acute Tox. 4, Skin Sens. 1, Aquatic toxicity) requiring appropriate labeling and safety data sheets. While not currently identified as an SVHC substance, it remains subject to standard chemical safety regulations. Industrial users must comply with occupational safety standards, environmental protection requirements, and proper waste management protocols as mandated by national and international chemical regulations.

Where to buy methyl 3-acetylsulfanyl-2-methylpropanoate in Europe?

Methyl 3-acetylsulfanyl-2-methylpropanoate is available through OYSI, a specialized European distributor of technical chemicals and industrial intermediates. OYSI provides this compound with proper regulatory compliance, including safety data sheets and appropriate packaging meeting ADR transportation requirements. As a professional chemical supplier, OYSI serves industrial customers across Europe with technical support and regulatory guidance. For specific availability, quantities, and technical specifications, contact OYSI directly to discuss your application requirements and ensure proper handling procedures for this regulated substance.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.