[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
C12H22O4
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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 organic ester compound with specific stereochemical configuration and dihydroxyacetate functionality. This specialized chemical compound represents a unique combination of a cyclohexyl ring system with menthol-like stereochemistry and a dihydroxyacetate ester group. The molecular formula C12H22O4 indicates a relatively compact structure with multiple hydroxyl groups that contribute to its distinctive chemical properties and potential applications. The compound's specific stereochemical configuration (1R,2S,5R) is crucial for its biological activity and industrial utility, similar to how stereochemistry affects other cyclic compounds used in pharmaceutical and fragrance applications. The substance presents significant safety considerations requiring careful handling protocols. Classified under multiple hazard categories including STOT RE 2, Eye Dam. 1, and Aquatic Chronic 2, it demands appropriate personal protective equipment and environmental precautions. The presence of GHS pictograms GHS08, GHS05, and GHS09 indicates potential for serious eye damage, specific target organ toxicity, and environmental hazards. Its ADR Class 9 classification as a miscellaneous dangerous substance requires specialized transportation and storage procedures. Industrial applications typically focus on specialized chemical synthesis processes where the unique stereochemical properties are essential. The compound finds use in pharmaceutical intermediate production and potentially in fragrance chemistry, where its structural similarity to menthol derivatives provides valuable synthetic pathways. Unlike simpler compounds such as benzene-1,4-diol, this complex ester offers specific stereochemical control in synthetic applications. OYSI maintains strategic inventory of this specialized chemical compound to support European industrial customers requiring high-quality stereochemically pure materials for their technical applications.
Safety & Classification
STOT RE 2 *; Eye Dam. 1; Aquatic Chronic 2
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
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
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 Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 2S-Isopropyl-5R-methyl-1R-cyclohexyl-2,2-dihydroxyacetat |
| Marine Pollutant | No |
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 a chemical compound with CAS number 111969-64-3 and molecular formula C12H22O4. This organic ester has a molecular weight of 230.3 g/mol and features a cyclohexyl ring structure with methyl and isopropyl substituents attached to a dihydroxyacetate group. The compound is classified as hazardous with danger classification including eye damage, specific target organ toxicity, and aquatic toxicity properties.
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 an organic compound with molecular formula C12H22O4 and molecular mass 230.3 g/mol. As an ester derivative, it likely exists as a liquid or solid at room temperature depending on purity and conditions. The presence of hydroxyl groups suggests some water solubility, while the cyclohexyl structure provides lipophilic characteristics. Specific physical properties such as melting point, boiling point, and density require detailed analytical characterization.
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 is typically used in specialized chemical synthesis and pharmaceutical intermediate applications. Its specific stereochemistry and functional groups make it valuable for producing chiral compounds and complex organic molecules. The compound may serve as a building block in fine chemical manufacturing, research applications, or as an intermediate in the synthesis of active pharmaceutical ingredients where precise molecular structure is critical.
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 Danger classification. Essential PPE includes chemical-resistant gloves, safety goggles or face shield (Eye Dam. 1), and adequate ventilation to prevent inhalation exposure (STOT RE 2). Work in well-ventilated areas or under fume hoods, avoid skin and eye contact, and implement proper hygiene measures. Regular health monitoring may be necessary due to specific target organ toxicity potential.
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. Due to its hazard classification, implement restricted access storage with appropriate secondary containment. The compound should be kept away from oxidizing agents and strong acids or bases. Regular container inspection and proper labeling according to GHS requirements (GHS05, GHS08, GHS09 pictograms) are essential for safe storage.
What to do in case of contact with [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate contact requires immediate first aid measures. For eye contact (Eye Dam. 1), immediately flush with plenty of water for at least 15 minutes and seek medical attention urgently. For skin contact, remove contaminated clothing and wash thoroughly with soap and water. If inhaled, move to fresh air immediately. In case of ingestion, rinse mouth and seek medical advice. Always consult a physician and provide safety data sheet information to medical personnel.
How to dispose of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate appropriately?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate disposal must comply with local and European waste regulations due to its hazardous classification. The compound requires disposal as hazardous chemical waste through licensed waste management companies. Due to its Aquatic Chronic 2 classification, prevent environmental release. Incineration at authorized high-temperature facilities is typically the preferred disposal method. Empty containers should also be treated as hazardous waste and disposed of according to local regulations.
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 for transportation. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Transport vehicles must display proper placarding, and drivers need ADR certification. The compound must be packaged in UN-approved containers with proper securing to prevent damage during transit. Shipping documentation must include proper shipping names and hazard classifications.
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 subject to European REACH regulation requiring registration for manufacture or import above one tonne annually. The compound is not currently listed as SVHC (Substance of Very High Concern). CLP regulation applies for classification and labeling requirements (Danger signal word, specific pictograms GHS05, GHS08, GHS09). Transport follows ADR Class 9 regulations, and workplace exposure limits may apply under occupational health directives depending on national implementations.
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 specialized European distributor of technical chemicals. OYSI provides this compound with proper documentation, safety data sheets, and regulatory compliance for European markets. As a professional chemical distributor, OYSI ensures quality standards and proper handling procedures. For procurement, contact OYSI directly to discuss availability, specifications, packaging options, and delivery arrangements suitable for your specific application requirements.
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ADR Consulting for [(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 dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.