[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate

C15H26O4

CAS259823-90-0
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt

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Identification

CAS Number
259823-90-0
EC Number
431-700-8
UN Number
3082
Index Number
607-600-00-7
PubChem CID
11357714

Physical-chemical properties

Molecular Formula
C15H26O4
Molar Mass
270.36 g/mol
IUPAC Name
[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate

Chemical Identifiers

InChI
InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChI Key
PDUFSBFWOJELLV-NWDGAFQWSA-N

Overview

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate (CAS 259823-90-0) is a complex organic ester compound featuring stereochemical centers and cyclohexyl functionality. This specialized chemical compound represents a sophisticated ester derivative characterized by its intricate molecular architecture, which includes both cyclohexyl and ethoxy functional groups arranged in a specific stereochemical configuration. With the molecular formula C15H26O4 and a molecular weight of 270.36 g/mol, this substance demonstrates the complexity typical of advanced organic synthesis products used in specialized industrial applications. The compound exhibits specific safety characteristics, classified under Aquatic Chronic 2 hazard category with GHS09 pictogram designation, indicating potential long-term aquatic environmental effects. As an ADR Class 9 substance, it requires appropriate handling protocols during transportation and storage. The stereochemical specification (1S and 1R configurations) emphasizes the importance of chirality in its chemical behavior and potential applications. In industrial contexts, such complex ester compounds typically find applications in specialty chemical synthesis, pharmaceutical intermediates, and advanced material formulations. The presence of the dimethylcyclohexyl moiety suggests potential use in fragrance chemistry or as a building block for more complex molecular structures. These applications often require compounds with precise stereochemical control, distinguishing this material from simpler ester derivatives. The compound's structural complexity places it in a category distinct from other specialized chemicals such as N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide, which serves different industrial applications despite sharing some functional group similarities. OYSI provides access to this high-specification compound for qualified industrial customers requiring advanced chemical intermediates for their specialized applications.

Safety & Classification

Classification:

Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

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

Transport (ADR)

UN Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name(1S,1'R)-[1-(3',3'-Dimethyl-1'-cyclohexyl)ethoxycarbonyl]methylpropanoat
Marine PollutantNo

Frequently Asked Questions

What is [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is a complex organic ester compound with the molecular formula C15H26O4 and CAS number 259823-90-0. This substance has a molecular weight of 270.36 g/mol and features a stereochemically defined structure with cyclohexyl and ethoxy functional groups. It is classified as environmentally hazardous with chronic aquatic toxicity category 2, requiring careful handling to prevent environmental contamination.

What are the physicochemical properties of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is an organic ester with a molecular weight of 270.36 g/mol. As a complex ester structure, it likely exists as a liquid at room temperature with limited water solubility due to its hydrophobic cyclohexyl components. The compound's stereochemical configuration (1S, 1R) indicates specific three-dimensional arrangement of its molecular structure, which may influence its physical properties and biological activity.

What is [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate used for?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is typically used as a specialty chemical intermediate in pharmaceutical, agrochemical, or fine chemical synthesis. Its complex stereochemical structure suggests applications requiring specific molecular configurations, potentially as a building block for active pharmaceutical ingredients or specialized industrial formulations. The compound may serve as a precursor in multi-step synthetic processes where its unique structural features are essential for the final product's properties.

How to handle [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate safely?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate requires standard chemical handling procedures with emphasis on environmental protection. Wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and laboratory coats. Work in well-ventilated areas or under fume hoods to prevent inhalation. Due to its Aquatic Chronic 2 classification, prevent release to water systems and soil. Handle containers carefully to avoid spills and ensure proper containment measures are in place.

How to store [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate correctly?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate should be stored in tightly sealed, chemically compatible containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. As an ester compound, avoid contact with strong bases, acids, and oxidizing agents that could cause hydrolysis or degradation. Store in secondary containment to prevent environmental release due to its aquatic toxicity classification. Maintain appropriate temperature conditions to preserve chemical stability and prevent decomposition.

What to do in case of contact with [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?

Immediate action is required following contact with [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. Remove contaminated clothing and wash before reuse. Seek medical attention if irritation persists or if large amounts were involved.

How to dispose of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate appropriately?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate must be disposed of through authorized hazardous waste management facilities due to its environmental classification. Never discharge to sewers, water systems, or soil due to its Aquatic Chronic 2 rating. Collect waste in suitable containers and label appropriately for hazardous waste collection. Follow local and national regulations for chemical waste disposal, including proper documentation and manifesting. Consider recovery or recycling options where technically and economically feasible before disposal.

How to transport [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is classified as 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. Use UN-approved packaging suitable for Packing Group III substances and ensure proper marking with UN numbers and hazard labels. Transport vehicles must comply with ADR requirements and drivers need appropriate dangerous goods training certification.

Is [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate subject to specific regulations?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is subject to REACH regulation in Europe requiring registration for manufacture or import above certain tonnages. The substance is classified under CLP regulation with Aquatic Chronic 2 hazard classification, requiring appropriate labeling with GHS09 pictogram. It is not currently identified as a Substance of Very High Concern (SVHC). Compliance with occupational exposure limits, environmental discharge restrictions, and proper safety data sheet provision is mandatory for commercial use.

Where to buy [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate in Europe?

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides this compound with full regulatory compliance, proper documentation, and technical support for industrial and research applications. As a specialty chemical with specific stereochemical requirements, availability may be subject to minimum order quantities and lead times. Contact OYSI directly for current availability, specifications, and regulatory documentation including safety data sheets and certificates of analysis.

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[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

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