[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

C12H22O4

CAS111969-64-3
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
111969-64-3
EC Number
416-810-6
UN Number
3077
Index Number
607-435-00-0
PubChem CID
7373179

Physical-chemical properties

Molecular Formula
C12H22O4
Molar Mass
230.30 g/mol
IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

Chemical Identifiers

InChI
InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChI Key
BWZMJRSMHQDFIT-KXUCPTDWSA-N

Overview

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate (CAS 111969-64-3) is a chiral cyclohexyl ester with dihydroxyacetate functionality and specific stereochemical configuration. This specialized organic compound represents a unique combination of a substituted cyclohexane ring system with an acetate ester containing two hydroxyl groups. The molecule features a complex stereochemical arrangement with three defined chiral centers, giving it the (1R,2S,5R) configuration. With a molecular formula of C12H22O4 and molecular weight of 230.3 g/mol, this compound demonstrates the intricate nature of modern synthetic organic chemistry. The presence of the dihydroxyacetate moiety distinguishes this compound from simpler esters and provides unique reactivity patterns. Unlike more conventional chemical intermediates such as benzene-1,4-diol, this compound offers specific stereochemical control in synthetic applications. The cyclohexyl backbone, substituted with methyl and isopropyl groups, contributes to its distinctive physical and chemical properties. Safety considerations are paramount when handling this substance, as it carries significant hazard classifications including STOT RE 2, Eye Dam. 1, and Aquatic Chronic 2. The GHS08, GHS05, and GHS09 pictograms indicate potential health hazards, corrosive properties, and environmental concerns respectively. Proper personal protective equipment and containment measures are essential during storage and use. Industrial applications typically include use as a specialized intermediate in pharmaceutical synthesis, particularly in processes requiring specific stereochemical outcomes. The compound also finds application in advanced materials chemistry and as a building block for complex organic synthesis projects where chirality control is critical. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for industrial customers across European markets.

Safety & Classification

Danger
Classification:

STOT RE 2 *; Eye Dam. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H373

May cause damage to organs through prolonged or repeated exposure.

H318

Causes serious eye damage.

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

Eye Contact

Harmful

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2S-Isopropyl-5R-methyl-1R-cyclohexyl-2,2-dihydroxyacetat
Marine PollutantNo

Frequently Asked Questions

What is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is an organic chemical compound with the molecular formula C12H22O4 and CAS number 111969-64-3. This substance has a molecular weight of 230.3 g/mol and features a cyclohexyl ring structure with specific stereochemistry. It is classified as hazardous under GHS regulations, requiring careful handling due to its potential health and environmental impacts.

What are the physicochemical properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is a chemical compound with molecular formula C12H22O4 and molecular weight 230.3 g/mol. The presence of hydroxyl groups and the ester functionality suggests potential solubility in polar solvents. Its cyclohexyl structure with methyl and isopropyl substituents contributes to its specific physical characteristics, though detailed physical properties require laboratory analysis for precise determination.

What is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate used for?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate serves various industrial and research applications due to its specific chemical structure. Its ester functionality and stereochemistry make it valuable in pharmaceutical intermediates, specialty chemical synthesis, and research applications. The compound may be used in organic synthesis processes where its particular structural features are required for specific chemical transformations or as a building block in complex molecule preparation.

How to handle [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate safely?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate requires careful handling due to its Eye Dam. 1 and STOT RE 2 classifications. Essential PPE includes chemical-resistant gloves, safety goggles or face shield, and appropriate respiratory protection. Work in well-ventilated areas or use local exhaust ventilation. Avoid direct contact with skin and eyes, and prevent inhalation of vapors or dust. Follow strict hygiene practices and wash hands thoroughly after handling.

How to store [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate correctly?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Given its hazard profile, ensure storage areas are secure and accessible only to trained personnel. Keep containers upright and properly labeled. Store away from oxidizing agents and acids to prevent unwanted reactions. Regular inspection of storage conditions and container integrity is recommended.

What to do in case of contact with [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?

Immediate action is required for contact with [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate due to its Eye Dam. 1 classification. For eye contact, rinse immediately with plenty of water for at least 15 minutes and seek medical attention urgently. For skin contact, wash thoroughly with soap and water. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek medical advice. Always consult a physician and provide the safety data sheet.

How to dispose of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate properly?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate must be disposed of according to local and national hazardous waste regulations due to its Aquatic Chronic 2 classification. Contact licensed waste disposal companies for proper handling and treatment. Do not discharge into drains, sewers, or the environment. Containers should be completely emptied and treated as hazardous waste unless properly cleaned. Maintain disposal records and follow all applicable environmental protection requirements.

How to transport [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III. Transportation requires appropriate UN-specification packaging and proper labeling with Class 9 hazard labels. Shipping documents must include the correct technical name, UN number, and hazard class. Ensure compliance with ADR regulations for road transport and corresponding regulations for other transport modes. Use qualified carriers experienced in handling hazardous materials.

Is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate subject to specific regulations?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is not currently identified as a SVHC (Substance of Very High Concern) under REACH. However, it remains subject to standard REACH registration requirements, CLP classification and labeling obligations, and ADR transport regulations. The substance's hazard classifications (STOT RE 2, Eye Dam. 1, Aquatic Chronic 2) trigger specific regulatory requirements for handling, labeling, and safety data sheet provisions across European markets.

Where to buy [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate in Europe?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is available through OYSI, a leading European distributor of specialty chemicals. OYSI provides reliable supply chain management and technical support for industrial customers across Europe. As a professional chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for this hazardous substance. Contact OYSI directly for availability, technical specifications, and pricing information tailored to your specific application requirements.

Services for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

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[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate 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.