[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 organoiodine compound featuring dual acetate ester functionality and halogen substitution for enhanced reactivity. This specialized chemical intermediate represents a unique class of halogenated organic esters that combines the versatility of acetate groups with the distinctive properties of iodine substitution. With its molecular formula C9H15IO4 and molecular weight of 314.12 g/mol, this compound exhibits characteristics typical of both ester-containing molecules and organohalogen compounds. The presence of iodine at the 4-position of the butyl chain significantly influences its chemical behavior, making it particularly valuable in synthetic organic chemistry applications where selective halogen exchange or substitution reactions are required. The compound's dual acetate functionality provides multiple reactive sites for hydrolysis or transesterification reactions, while the iodine atom serves as an excellent leaving group in nucleophilic substitution reactions. This structural combination makes it distinctly different from simpler compounds such as diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate, which lacks halogen functionality, offering unique synthetic possibilities in pharmaceutical and fine chemical manufacturing. From a safety perspective, [2-(acetyloxymethyl)-4-iodobutyl] acetate is classified under Acute Toxicity Category 4 and Aquatic Chronic Category 2, requiring appropriate handling procedures and environmental considerations. The compound displays GHS07 and GHS09 pictograms with a "Warning" signal word, indicating moderate health hazards and environmental concerns typical of organoiodine compounds. Primary applications include its use as a synthetic intermediate in pharmaceutical manufacturing, specialty chemical synthesis, and as a reagent in organic transformations requiring controlled iodine introduction. The compound also finds utility in materials science for developing iodine-containing polymers and advanced materials. OYSI maintains reliable supply channels for [2-(acetyloxymethyl)-4-iodobutyl] acetate to support European industrial and research applications.

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 ester groups and an iodine atom in its structure. It is classified as a moderately hazardous substance with acute toxicity properties and potential environmental concerns for aquatic systems.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate is an organic compound containing iodine with a molecular weight of 314.12 g/mol. Due to its acetate ester groups, it likely exhibits moderate polarity and may have limited water solubility. The presence of the iodine atom contributes to its higher molecular weight and potentially influences its physical properties such as density and volatility. Specific data on appearance, odor, and exact solubility parameters would require experimental determination.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research. Its unique structure containing both acetate groups and iodine makes it valuable for specialized chemical transformations and as a building block in the development of more complex molecules. The compound may also find applications in materials science research and specialized industrial processes requiring organoiodine compounds.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate must be handled with appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work should be conducted in well-ventilated areas or under fume hoods due to its acute toxicity classification (Acute Tox. 4). Avoid skin and eye contact, inhalation, and ingestion. Use proper laboratory techniques and ensure personnel are trained in chemical safety procedures before handling this substance.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate should be stored in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers tightly sealed to prevent contamination and moisture absorption. Store separately from incompatible materials such as strong oxidizers and reducing agents. The storage area should be equipped with appropriate spill containment measures and restricted to authorized personnel only. Maintain proper inventory records and regular inspection schedules.

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

In case of skin contact with [2-(acetyloxymethyl)-4-iodobutyl] acetate, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. If eye contact occurs, rinse immediately with clean water for 15-20 minutes and seek medical attention. In case of inhalation, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete emergency procedures.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate must be disposed of according to local, national, and international waste regulations as it contains iodine and has environmental hazard classifications. The substance should be collected by licensed waste disposal companies specializing in hazardous chemical waste. Do not discharge into drains, waterways, or soil due to its Aquatic Chronic 2 classification. Containers should be triple-rinsed and disposed of according to local regulations for hazardous waste containers.

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 appropriate packaging, labeling, and documentation according to dangerous goods regulations. Shipments must comply with ADR/RID regulations for road and rail transport, and IMDG/IATA codes for sea and air transport respectively. Proper shipping papers and emergency response information must accompany all shipments.

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

[2-(acetyloxymethyl)-4-iodobutyl] acetate is subject to European REACH regulation requiring registration for commercial use above specified tonnage thresholds. The substance must be classified and labeled according to CLP regulation with Warning signal word and GHS07/GHS09 pictograms. It is not currently listed as a SVHC (Substance of Very High Concern). Users must ensure compliance with occupational exposure limits and environmental discharge restrictions in their respective jurisdictions.

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 and research compounds. OYSI provides this substance to qualified industrial customers, research institutions, and laboratories across Europe with proper documentation and regulatory compliance. As a technical chemical requiring specialized handling, purchase is typically restricted to professional users with appropriate facilities and safety protocols. Contact OYSI directly for availability, specifications, and regulatory documentation requirements.

Data Sources

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