1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

C14H19O6P

CAS7700-17-6
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

Consulting for 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

Our experts support you with application, dosage, and compliance.

Request Consultation

Identification

CAS Number
7700-17-6
EC Number
231-720-5
UN Number
3018
Index Number
015-109-00-9
PubChem CID
5371578

Physical-chemical properties

Molecular Formula
C14H19O6P
Molar Mass
314.27 g/mol
IUPAC Name
1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

Chemical Identifiers

InChI
InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
InChI Key
XXXSILNSXNPGKG-ZHACJKMWSA-N

Overview

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (CAS 7700-17-6) is an organophosphorus compound with acute toxicity properties and significant environmental impact potential. This specialized organophosphorus ester represents an important class of chemical intermediates widely utilized in industrial applications. With the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol, this compound features a complex structure combining a phenylethyl group with a phosphoryloxy-substituted butenoate backbone. The (E)-configuration indicates the specific stereochemistry of the double bond, which is crucial for its biological and chemical activity. The compound is classified under multiple hazard categories, including Acute Toxicity Category 3 and Aquatic Toxicity Categories 1 (both acute and chronic), reflecting its significant biological activity and environmental persistence. The presence of GHS06 and GHS09 pictograms indicates both acute toxicity and environmental hazards, requiring careful handling protocols and specialized storage conditions. Transportation falls under ADR Class 6.1, designating it as a toxic substance requiring appropriate packaging and documentation. Industrial applications primarily focus on its use as an intermediate in pharmaceutical synthesis and agrochemical production, where its unique phosphorus-containing structure provides specific reactivity patterns. The compound shares structural similarities with other organophosphorus compounds such as diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane, which also features phosphorus-oxygen bonds in bioactive applications. Additionally, it finds use in specialized research applications requiring precise molecular modifications. OYSI maintains reliable supply chains for this technical-grade compound, ensuring consistent availability for qualified industrial customers across European markets.

Safety & Classification

Danger
Classification:

Acute Tox. 3 *; Acute Tox. 3 *; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H311

Toxic in contact with skin.

H301

Toxic if swallowed.

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

Toxic

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

Toxic

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 Number3018
ADR Class6.1
Packing GroupII
Tunnel CodeD/E
Proper Shipping NameCrotoxyphos (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is an organophosphate compound with the molecular formula C14H19O6P and CAS number 7700-17-6. This chemical substance has a molecular weight of 314.27 g/mol and is classified as acutely toxic and hazardous to aquatic environments. It belongs to the class of phosphorylated organic compounds and requires careful handling due to its toxicological properties.

What are the physicochemical properties of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is an organic compound with a molecular weight of 314.27 g/mol and formula C14H19O6P. As an organophosphate ester, it typically exists as a liquid at room temperature. The compound contains both aromatic and aliphatic components with phosphoryl functionality, which influences its solubility characteristics and chemical reactivity patterns.

What is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate used for?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research applications. Its organophosphate structure makes it valuable in specialized chemical processes and as a building block for more complex molecules. The compound may also find applications in analytical chemistry and materials science research, though its acute toxicity requires professional handling.

How to handle 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate safely?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate requires strict safety measures due to its Acute Tox. 3 classification and 'Danger' signal word. Essential protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection. Work in well-ventilated areas or under fume hoods, avoid skin and eye contact, and prevent inhalation. Only trained personnel should handle this substance following established safety protocols.

How to store 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate correctly?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate must be stored in a secure, temperature-controlled environment away from incompatible materials. Keep containers tightly sealed in a cool, dry place with adequate ventilation. Due to its acute toxicity classification, restrict access to authorized personnel only. Store away from heat sources, oxidizing agents, and incompatible chemicals while maintaining proper inventory records and safety documentation.

What to do in case of contact with 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

Immediate action is required upon contact with 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate due to its acute toxicity. For skin contact, remove contaminated clothing and rinse thoroughly with water for at least 15 minutes. If inhaled, move to fresh air immediately. For eye contact, flush with clean water continuously. Seek immediate medical attention in all cases and provide the safety data sheet to medical personnel.

How to dispose of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate properly?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate must be disposed of through licensed hazardous waste management facilities due to its toxic and environmentally hazardous classification. Never dispose of this substance in regular waste streams or pour down drains. Contact certified waste disposal companies specializing in organophosphate compounds and follow all local, national, and EU regulations for hazardous chemical waste disposal.

How to transport 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is classified under ADR Class 6.1 (Toxic substances), Packing Group II, requiring specialized transport procedures. Use UN-approved packaging with proper labeling including GHS06 and GHS09 pictograms. Transport documentation must include the substance's hazard classification and emergency response information. Only authorized carriers qualified for toxic substance transport should handle shipments of this material.

Is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate subject to specific regulations?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is subject to European REACH regulation and CLP classification requirements due to its acute toxicity and environmental hazard profile. While not currently listed as an SVHC substance, it requires safety data sheets, proper labeling with GHS pictograms, and compliance with occupational exposure limits. Users must follow waste management regulations and transport classifications under ADR provisions.

Where to buy 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate in Europe?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is available through OYSI, a specialized European distributor of technical chemicals. As an established supplier of organophosphate compounds, OYSI provides this substance with complete documentation, safety data sheets, and regulatory compliance support. Contact OYSI directly for availability, technical specifications, and delivery options across European markets while ensuring your organization meets handling requirements for toxic substances.

Data Sources

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