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 functionality and potential sensitization properties. This specialized chemical compound represents a complex ester derivative featuring both benzyl and amino functional groups within its molecular structure. With a molecular formula of C14H20N2O2 and a molecular weight of 248.32 g/mol, this substance exhibits unique chemical properties that make it valuable for specific industrial applications. The compound's structure incorporates a Z-configuration double bond and multiple nitrogen-containing groups, which contribute to its distinctive reactivity profile. From a safety perspective, this material is classified as a skin sensitizer (Skin Sens. 1) and presents aquatic chronic toxicity concerns (Aquatic Chronic 2), requiring careful handling protocols. The GHS07 and GHS09 pictograms indicate both health hazards and environmental risks, while the ADR Class 9 classification designates it as a miscellaneous dangerous substance for transport purposes. Proper personal protective equipment and environmental containment measures are essential when working with this compound. Industrial applications typically involve its use as an intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and research applications where its unique amino-ester functionality provides specific reactivity advantages. Unlike simpler compounds such as ethyl 6,8-dichlorooctanoate, this material's complex structure enables more sophisticated synthetic transformations. Its applications may also overlap with other nitrogen-containing compounds like 2-phenylsulfanylaniline in certain specialized chemical processes. OYSI maintains reliable supply chains for this technical-grade chemical compound, ensuring consistent availability for European industrial customers requiring this specialized material for their manufacturing and research operations.

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 amine and ester functional groups in its structure. It is classified as a skin sensitizer and presents chronic aquatic toxicity concerns, requiring careful handling in industrial and laboratory 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 an organic compound with molecular formula C14H20N2O2 and molecular weight 248.32 g/mol. The substance contains both aromatic benzyl groups and aliphatic amine functionalities. Due to its chemical structure containing both hydrophilic amine groups and lipophilic aromatic components, it likely exhibits moderate solubility in polar solvents. Specific physical properties such as melting point, boiling point, and density would require analytical characterization.

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 as a chemical intermediate in pharmaceutical and fine chemical synthesis. Its structure containing amine and ester functional groups makes it valuable for organic synthesis applications, particularly in medicinal chemistry research and drug development. The compound may serve as a building block for more complex molecules or as a reagent in specialized chemical transformations requiring its specific functional group arrangement.

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 sensitization properties (Skin Sens. 1). Always wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume extraction. Avoid direct skin contact and inhalation. The substance carries GHS07 and GHS09 pictograms with a 'Warning' signal word, indicating moderate health and environmental hazards requiring standard laboratory safety precautions.

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, well-ventilated area away from heat sources and direct sunlight. Due to its amine functionality, avoid storage near strong acids or oxidizing agents. The container should be properly labeled with hazard information including GHS07 and GHS09 pictograms. Store separately from food, beverages, and animal feed. Regular inspection of container integrity is recommended to prevent environmental contamination.

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

In case of skin contact with 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. Due to its skin sensitization properties, seek medical attention if irritation develops or persists. For eye contact, flush immediately with clean water for 15 minutes and seek medical advice. If inhaled, move to fresh air. If ingested, do not induce vomiting and seek immediate medical attention.

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 authorized hazardous waste disposal facilities due to its classification as Aquatic Chronic 2. Never dispose of this substance down drains, sewers, or into the environment. Contact licensed waste disposal companies familiar with chemical waste management. The waste should be properly labeled and segregated according to local and EU waste regulations. Small laboratory quantities may require special collection procedures through institutional hazardous waste programs.

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 for transportation. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Packages must bear proper hazard labels and shipping names. Transport vehicles should carry appropriate emergency equipment and documentation. Only qualified carriers familiar with chemical transport regulations should handle shipments of this substance across European borders.

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

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is not classified as a Substance of Very High Concern (SVHC) under REACH regulation. However, it is subject to CLP classification as Skin Sens. 1 and Aquatic Chronic 2, requiring appropriate hazard labeling with GHS07 and GHS09 pictograms. Users must comply with standard REACH registration requirements and maintain safety data sheets. The substance may be subject to workplace exposure limits and environmental discharge restrictions in various EU member states.

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 fine chemicals and pharmaceutical intermediates. OYSI provides this substance with complete regulatory documentation, including safety data sheets and certificates of analysis. As a professional chemical distributor, OYSI ensures proper packaging, labeling, and transport according to ADR Class 9 requirements. Contact OYSI directly for availability, specifications, and delivery options across European markets.

Data Sources

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