[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 chiral ester compound featuring a cyclohexyl ring structure with dimethyl substitution and dual ester functionalities. This specialized organic compound represents a complex ester derivative characterized by its stereochemically defined structure containing both (1S) and (1R) chiral centers. The molecular formula C15H26O4 indicates a relatively large organic molecule with a molecular weight of 270.36 g/mol, incorporating multiple functional groups that contribute to its unique chemical properties. The compound's IUPAC nomenclature reflects its sophisticated structural arrangement, featuring a substituted cyclohexyl ring system linked through an ethoxy bridge to a propanoate ester group. From a safety perspective, this substance is classified under the GHS system with the environmental hazard pictogram GHS09, indicating potential aquatic toxicity concerns. The classification as Aquatic Chronic 2 suggests moderate long-term effects on aquatic organisms, requiring appropriate environmental protection measures during handling and disposal. The ADR transport classification of Class 9 designates it as a miscellaneous dangerous substance, necessitating compliance with specific shipping and storage protocols. The compound's complex stereochemistry and ester functionalities make it particularly valuable in pharmaceutical intermediates and specialty chemical synthesis applications. Its structural similarity to other complex organic molecules, such as N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide, positions it within the broader category of synthetic organic compounds used in advanced chemical manufacturing processes. Industrial applications typically include use as a building block in pharmaceutical synthesis and as an intermediate in the production of specialty esters for various technical applications. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial customers requiring high-purity chemical intermediates.

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 chiral molecule features a cyclohexyl ring system with dimethyl substitution, connected through an ethoxy bridge to a propanoate ester group. With a molecular weight of 270.36 g/mol, it represents a sophisticated synthetic intermediate or specialty chemical used in various industrial applications.

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 and formula C15H26O4. As a complex ester containing both aliphatic and cyclic components, it likely exhibits moderate volatility and lipophilic characteristics. The presence of multiple ester functional groups suggests limited water solubility but good solubility in organic solvents. Its stereochemistry (1S,1R configuration) indicates optical activity and specific three-dimensional arrangement.

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 serves as a specialized chemical intermediate in pharmaceutical synthesis, fine chemical manufacturing, and research applications. Its complex stereochemical structure makes it valuable for producing chiral compounds and advanced materials. The ester functionality allows for further chemical modifications, making it useful in multi-step synthetic processes. It may also find applications in specialty formulations where specific molecular architecture and properties are required.

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 precautions including wearing appropriate personal protective equipment such as safety glasses, gloves, and lab coats. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid direct skin and eye contact. Ensure proper grounding when transferring to prevent static electricity buildup. Follow good laboratory practices and maintain material safety data sheets readily available for reference.

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 containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. As an ester compound, protect from moisture and extreme temperatures to prevent hydrolysis. Store away from strong acids, bases, and oxidizing agents. Maintain storage temperatures as recommended on the material safety data sheet. Use appropriate secondary containment and ensure containers are properly labeled with hazard information.

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

In case of skin contact with [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate, immediately wash the affected area with plenty of soap and water for at least 15 minutes. For eye contact, flush eyes with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact emergency services if serious symptoms develop.

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 according to local, regional, and national waste regulations as a hazardous chemical waste. Contact licensed waste disposal companies for proper handling and treatment. Do not discharge into drains, water courses, or soil due to its Aquatic Chronic 2 classification indicating potential environmental harm. Waste containers should be properly labeled and segregated from other waste types. Consider recovery or recycling options where available and economically feasible.

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 Goods), Packing Group III, indicating it requires specific transportation regulations. Use appropriate UN-specification packaging and ensure proper labeling with hazard markings. Transport vehicles must comply with ADR requirements including equipment and driver training. Shipping documents must include proper shipping names and hazard information. Ensure packages are secured to prevent damage during transit and verify compliance with carrier-specific requirements.

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 requiring registration for manufacture or import above one tonne per year in the EU. It is not classified as a Substance of Very High Concern (SVHC). The compound must be classified and labeled according to CLP regulation with GHS09 pictogram for environmental hazards. Transport is regulated under ADR as Class 9 dangerous goods. Users must comply with occupational health and safety regulations and maintain appropriate risk assessments and safety data sheets.

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 trusted European distributor of specialty chemicals serving industrial and research customers across the continent. OYSI provides comprehensive chemical supply solutions with proper documentation, regulatory compliance, and technical support. Contact OYSI directly for availability, specifications, and ordering information. As a specialized chemical, it may require custom sourcing or have minimum order quantities. Ensure your supplier provides complete 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.