2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate

C14H20N2O2

CAS54527-73-0
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
54527-73-0
EC Number
405-350-1
UN Number
3077
Index Number
607-274-00-6
PubChem CID
12529188

Physical-chemical properties

Molecular Formula
C14H20N2O2
Molar Mass
248.32 g/mol
IUPAC Name
2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate

Chemical Identifiers

InChI
InChI=1S/C14H20N2O2/c1-12(15)10-14(17)18-9-8-16(2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11,15H2,1-2H3/b12-10-
InChI Key
UECDKJVOYBYWQP-BENRWUELSA-N

Overview

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate (CAS 54527-73-0) is an organic ester compound with amino functional groups and potential skin sensitizing properties. This specialized chemical compound features a complex molecular structure combining benzyl and methylamino groups with an ethyl ester chain, resulting in the molecular formula C14H20N2O2 and a molecular weight of 248.32 g/mol. The presence of both tertiary amine and primary amine functionalities within its structure makes it particularly interesting for various synthetic applications in organic chemistry. From a safety perspective, this substance is classified as a skin sensitizer (Skin Sens. 1) and presents chronic aquatic toxicity concerns (Aquatic Chronic 2), requiring careful handling protocols in industrial environments. The compound carries a "Warning" signal word and is associated with GHS pictograms GHS07 and GHS09, indicating both health and environmental hazards. Transportation falls under ADR Class 9, designating it as a miscellaneous dangerous substance. The compound's unique structural features make it valuable in pharmaceutical intermediate synthesis and specialty chemical manufacturing. Its amino ester functionality is particularly useful in the development of bioactive compounds and polymer chemistry applications. Unlike simpler compounds such as ethyl 6,8-dichlorooctanoate, this molecule's dual amino functionality provides enhanced reactivity options for complex synthetic pathways. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, specialty polymer production, and advanced materials development. The compound's specific stereochemistry (Z-configuration) is crucial for maintaining desired biological or chemical activity in target applications. OYSI maintains reliable supply chains for this specialized chemical compound, ensuring consistent availability for European industrial customers requiring high-quality amino ester intermediates.

Safety & Classification

Warning
Classification:

Skin Sens. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H317

May cause an allergic skin reaction.

H411

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:

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2-(N-Benzyl-N-methylamino)ethyl-3-amino-2-butenoat
Marine PollutantNo

Frequently Asked Questions

What is 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is an organic chemical compound with the molecular formula C14H20N2O2 and CAS number 54527-73-0. This substance has a molecular weight of 248.32 g/mol and contains both amino and ester functional groups in its structure. It is classified as a skin sensitizer and poses chronic aquatic toxicity, requiring careful handling in professional applications.

What are the physicochemical properties of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is a chemical compound with a molecular weight of 248.32 g/mol and the formula C14H20N2O2. The presence of amino groups and ester functionality suggests moderate polarity, while the benzyl group provides aromatic character. Specific physical properties such as melting point, boiling point, and solubility data should be confirmed through technical datasheets for precise handling requirements.

What is 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate used for?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is primarily used in pharmaceutical research and chemical synthesis applications. Its molecular structure containing amino and ester groups makes it valuable as an intermediate in organic synthesis processes. The compound may also find applications in specialized chemical manufacturing where its specific functional groups are required for targeted reactions or product development.

How to handle 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate safely?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate requires careful handling due to its skin sensitizing properties (Skin Sens. 1). Essential protective equipment includes chemical-resistant gloves, safety glasses, and protective clothing to prevent skin contact. Work in well-ventilated areas or use local exhaust ventilation. Avoid generating dust or vapors, and ensure immediate access to eyewash stations and safety showers in work areas.

How to store 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate correctly?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate should be stored in tightly sealed containers in a cool, dry, and well-ventilated area away from heat sources and incompatible materials. Due to its environmental hazard classification (Aquatic Chronic 2), prevent release to the environment and ensure secondary containment. Store away from strong oxidizing agents and maintain proper labeling with GHS pictograms GHS07 and GHS09.

What to do in case of contact with 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?

Immediate skin contact with 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate requires prompt removal of contaminated clothing and thorough washing with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15 minutes and seek medical attention. If ingested, rinse mouth and seek immediate medical advice. Do not induce vomiting unless directed by medical personnel due to the compound's sensitizing properties.

How to dispose of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate appropriately?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate must be disposed of through licensed hazardous waste disposal facilities in accordance with local and EU regulations. Due to its environmental hazard classification (Aquatic Chronic 2), prevent release to water systems or soil. The compound falls under hazardous waste codes and requires proper documentation for disposal. Never discharge to municipal sewers or dispose of with regular waste.

How to transport 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III. Transport requires appropriate packaging that meets UN specification standards for Class 9 materials. Packages must display proper hazard labels and shipping documentation including the correct UN number. Drivers require ADR training for Class 9 substances, and vehicles must carry appropriate emergency equipment and documentation.

Is 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate subject to particular regulations?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is regulated under EU CLP Regulation with classifications for skin sensitization and aquatic chronic toxicity. The substance requires safety data sheets compliant with REACH Regulation and appropriate hazard communication including Warning signal word and GHS pictograms GHS07 and GHS09. It is not currently listed as an SVHC substance but must comply with standard chemical registration and notification requirements.

Where to buy 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate in Europe?

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is available through OYSI, a specialized European distributor of chemical products. OYSI provides this compound with complete regulatory documentation, safety data sheets, and certificates of analysis to ensure compliance with EU regulations. As a professional chemical supplier, OYSI offers reliable sourcing for research institutions, pharmaceutical companies, and chemical manufacturers requiring this specialized compound.

Data Sources

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