[2-(acetyloxymethyl)-4-iodobutyl] acetate

C9H15IO4

CAS127047-77-2
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
127047-77-2
EC Number
411-780-0
UN Number
3082
Index Number
607-327-00-3
PubChem CID
153912

Physical-chemical properties

Molecular Formula
C9H15IO4
Molar Mass
314.12 g/mol
IUPAC Name
[2-(acetyloxymethyl)-4-iodobutyl] acetate

Chemical Identifiers

InChI
InChI=1S/C9H15IO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3
InChI Key
BBRUXHDMYDKKTH-UHFFFAOYSA-N

Overview

[2-(acetyloxymethyl)-4-iodobutyl] acetate (CAS 127047-77-2) is an iodinated organic compound with dual acetate ester functionality and halogen reactivity properties. This specialized organoiodine compound represents an important class of chemical intermediates featuring both iodine substitution and acetate ester groups. With its molecular formula C9H15IO4 and molecular weight of 314.12 g/mol, this substance exhibits unique reactivity patterns that make it valuable in synthetic chemistry applications. The compound's structure incorporates a four-carbon chain backbone with an iodine atom at the terminal position and two acetate ester groups, providing multiple reactive sites for chemical transformations. From a safety perspective, [2-(acetyloxymethyl)-4-iodobutyl] acetate is classified under the GHS system with pictograms GHS07 and GHS09, indicating both health hazards and environmental concerns. The substance carries an Acute Toxicity Category 4 classification with a "Warning" signal word, requiring appropriate handling precautions in industrial settings. Its Aquatic Chronic Category 2 classification necessitates careful environmental management during use and disposal. Transport regulations classify this material under ADR Class 9 for miscellaneous dangerous substances. Industrial applications typically focus on its role as a synthetic intermediate in pharmaceutical manufacturing and specialty chemical production. The iodine functionality enables various coupling reactions, while the acetate groups provide protecting group chemistry opportunities. This dual functionality distinguishes it from simpler compounds like diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate, which lacks the halogen reactivity component. The compound also finds use in advanced materials synthesis where controlled functionalization is required. OYSI maintains reliable supplies of [2-(acetyloxymethyl)-4-iodobutyl] acetate to support European industrial customers' specialized chemical synthesis requirements.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

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

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 Name2-(2-Iodethyl)prop-1,3-diyldiacetat
Marine PollutantNo

Frequently Asked Questions

What is [2-(acetyloxymethyl)-4-iodobutyl] acetate?

[2-(acetyloxymethyl)-4-iodobutyl] acetate is an organoiodine compound with the molecular formula C9H15IO4 and CAS number 127047-77-2. This chemical substance has a molecular weight of 314.12 g/mol and contains both acetate functional groups and an iodine atom in its structure. It is classified as a hazardous substance with acute toxicity properties and potential environmental impact on aquatic life. The compound requires careful handling due to its toxicological profile.

What are the physicochemical properties of [2-(acetyloxymethyl)-4-iodobutyl] acetate?

[2-(acetyloxymethyl)-4-iodobutyl] acetate is an organic compound with a molecular weight of 314.12 g/mol and molecular formula C9H15IO4. The presence of iodine typically imparts density and may influence the compound's color characteristics. As an acetate derivative, it likely exhibits moderate polarity and may have limited water solubility. The compound's physical state, exact melting point, and specific solubility parameters require laboratory determination for precise characterization.

What is [2-(acetyloxymethyl)-4-iodobutyl] acetate used for?

[2-(acetyloxymethyl)-4-iodobutyl] acetate serves as a specialized chemical intermediate in organic synthesis and pharmaceutical research. Its unique structure, containing both acetate groups and an iodine substituent, makes it valuable for developing complex organic molecules. The compound is typically used in laboratory settings for research and development purposes, particularly in medicinal chemistry where iodinated compounds play important roles in drug development and as synthetic building blocks.

How to handle [2-(acetyloxymethyl)-4-iodobutyl] acetate safely?

[2-(acetyloxymethyl)-4-iodobutyl] acetate requires careful handling due to its Acute Tox. 4 classification. Essential safety measures include wearing appropriate personal protective equipment such as chemical-resistant gloves, safety goggles, and laboratory coats. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid direct skin and eye contact, and ensure proper training on emergency procedures before handling this compound.

How to store [2-(acetyloxymethyl)-4-iodobutyl] acetate correctly?

[2-(acetyloxymethyl)-4-iodobutyl] acetate should be stored in tightly sealed containers in a cool, dry, and well-ventilated area away from direct sunlight. Keep containers in secondary containment to prevent spills and maintain temperatures within recommended ranges. Store separately from incompatible materials such as strong oxidizers and bases. Ensure proper labeling with hazard information and implement inventory management to monitor storage conditions and expiration dates regularly.

What to do in case of contact with [2-(acetyloxymethyl)-4-iodobutyl] acetate?

Immediate action is required upon contact with [2-(acetyloxymethyl)-4-iodobutyl] acetate. For skin contact, remove contaminated clothing and rinse affected areas with plenty of water for at least 15 minutes. In case of eye contact, flush thoroughly with water and seek medical attention. If inhaled, move the person to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical help. Always consult safety data sheets for specific first aid measures.

How to dispose of [2-(acetyloxymethyl)-4-iodobutyl] acetate appropriately?

[2-(acetyloxymethyl)-4-iodobutyl] acetate must be disposed of according to local, national, and international regulations for hazardous waste. As a classified hazardous substance, it requires specialized disposal through licensed waste management companies. Do not pour down drains or dispose of in regular waste streams. Container residues should be treated as hazardous waste. Consult local environmental authorities for specific disposal requirements and approved disposal facilities in your region.

How to transport [2-(acetyloxymethyl)-4-iodobutyl] acetate?

[2-(acetyloxymethyl)-4-iodobutyl] acetate is classified under ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation according to dangerous goods regulations. Shipments must comply with ADR requirements including proper packaging specifications, hazard labels, and transport documents. Only use approved carriers experienced in handling Class 9 dangerous goods for safe transportation across European routes.

Is [2-(acetyloxymethyl)-4-iodobutyl] acetate subject to particular regulations?

[2-(acetyloxymethyl)-4-iodobutyl] acetate is subject to European REACH regulation requiring registration for manufacture or import above specified tonnages. The compound is classified under CLP regulation with GHS07 and GHS09 pictograms, requiring appropriate labeling and safety data sheets. It is not currently listed as a Substance of Very High Concern (SVHC). Companies must comply with classification, labeling, and packaging requirements while ensuring proper risk assessment and safety measures.

Where to buy [2-(acetyloxymethyl)-4-iodobutyl] acetate in Europe?

[2-(acetyloxymethyl)-4-iodobutyl] acetate is available through OYSI, a specialized European distributor of technical chemicals serving research institutions and industrial customers. OYSI provides this compound with complete regulatory documentation, safety data sheets, and technical support. As a professional chemical distributor, OYSI ensures product quality, regulatory compliance, and reliable supply chain management across European markets. Contact OYSI directly for availability, specifications, and procurement requirements for this specialized chemical compound.

Data Sources

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