(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
C18H26O2
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Identification
- CAS Number
- 87818-31-3
- EC Number
- 402-410-9
- UN Number
- 3082
- Index Number
- 603-093-00-1
- PubChem CID
- 91745
Physical-chemical properties
- Molecular Formula
- C18H26O2
- Molar Mass
- 274.40 g/mol
- IUPAC Name
- (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Chemical Identifiers
- InChI
- InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1
- InChI Key
- QMTNOLKHSWIQBE-FGTMMUONSA-N
Overview
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CAS 87818-31-3) is a bicyclic organic compound featuring a complex oxabicycloheptane structure with benzyl ether functionality. This specialized chemical compound, with molecular formula C18H26O2 and molecular weight 274.4 g/mol, represents an interesting example of stereochemically defined bicyclic chemistry. The molecule incorporates a 7-oxabicyclo[2.2.1]heptane core structure substituted with methyl, isopropyl, and 2-methylbenzyloxy groups in specific stereochemical configurations, making it valuable for applications requiring precise molecular architecture. From a safety perspective, this compound is classified under GHS pictograms GHS07 and GHS09, indicating both health hazards and environmental concerns. It carries classifications of Acute Tox. 4 and Aquatic Chronic 2, requiring appropriate handling precautions and environmental considerations during use and disposal. The compound falls under ADR Class 9 for transportation purposes, necessitating proper shipping protocols for dangerous goods. The unique bicyclic structure and specific stereochemistry make this compound particularly useful in pharmaceutical intermediate synthesis, specialty chemical manufacturing, and research applications where defined molecular geometry is crucial. Its benzyl ether functionality provides opportunities for further chemical modifications, making it valuable in organic synthesis pathways. Unlike simpler compounds such as benzyl(tributyl)azanium;4-hydroxynaphthalene-1-sulfonate, this bicyclic structure offers enhanced stability and specific reactivity patterns that are advantageous in demanding synthetic applications. Industrial applications typically include use as a synthetic intermediate in pharmaceutical research, specialty polymer additives, and advanced material formulations where the compound's unique structural features contribute to desired end-product properties. OYSI maintains reliable European supply chains for this specialized compound, ensuring consistent availability for technical and research applications across our distribution network.
Safety & Classification
Acute Tox. 4 *; 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
Inhalation
Measures if vapours or dust are inhaled
First Aid Actions
- +P304IF INHALED:
- +P340Remove person to fresh air and keep comfortable for breathing.
- +P311Call 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 Number | 3082 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Cinmethylin (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is a synthetic organic compound with molecular formula C18H26O2 and CAS number 87818-31-3. This bicyclic ether compound features a complex stereochemical structure with specific chiral centers, indicated by its detailed stereochemical nomenclature. With a molecular weight of 274.4 g/mol, it belongs to the class of substituted oxabicycloheptanes and contains both aromatic and aliphatic structural elements.
What are the physicochemical properties of (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
This compound exhibits properties typical of organic ethers with aromatic substitution. The molecular structure suggests moderate lipophilicity due to the combination of the bicyclic framework and aromatic methoxy group. Its physical state, exact melting point, boiling point, and solubility characteristics would depend on the specific intermolecular interactions of its complex three-dimensional structure. The presence of the ether oxygen and aromatic ring may influence its polarity and interaction with various solvents.
What is (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane used for?
This compound is typically used in specialized chemical synthesis applications, particularly in pharmaceutical research and fine chemical manufacturing. Its complex stereochemical structure makes it valuable as a chiral building block or intermediate in organic synthesis. The bicyclic framework combined with the aromatic ether functionality suggests potential applications in the development of bioactive compounds, specialty materials, or as a research chemical for academic and industrial laboratories.
How to handle (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane safely?
This substance must be handled with appropriate safety measures due to its Acute Toxicity Category 4 classification. Use standard laboratory personal protective equipment including safety goggles, chemical-resistant gloves, and lab coats. Work in well-ventilated areas or under fume hoods to avoid inhalation exposure. Avoid direct skin and eye contact, and prevent ingestion. Follow good laboratory hygiene practices, including thorough handwashing after handling. Ensure emergency procedures are readily available.
How to store (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane correctly?
Store this compound in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Use appropriate chemical storage cabinets with adequate ventilation and temperature control. Keep containers tightly sealed to prevent contamination and evaporation. Given its Aquatic Chronic 2 classification, ensure storage areas have appropriate containment measures to prevent environmental release. Separate from incompatible materials and maintain proper inventory records for traceability.
What to do in case of contact with (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
Immediate action is required for any exposure due to the substance's acute toxicity classification. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water. In case of eye contact, rinse immediately with plenty of clean water for at least 15 minutes. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Always consult a physician and provide the safety data sheet.
How to dispose of (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane appropriately?
Disposal must comply with local, national, and international hazardous waste regulations due to its toxicity and environmental classification. This substance cannot be disposed of in regular waste streams and requires specialized hazardous waste treatment. Contact licensed waste disposal companies for proper collection and treatment. Avoid release to sewers, waterways, or soil due to its Aquatic Chronic 2 classification. Maintain detailed disposal records and certificates of destruction as required by regulations.
How to transport (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
This substance is classified as ADR Class 9 (Miscellaneous Dangerous Goods), Packing Group III, indicating it poses relatively lower but still significant transport hazards. Transportation must comply with ADR/RID regulations for road and rail transport within Europe. Use appropriate UN-specification packaging and ensure proper labeling with Class 9 hazard labels. Transport documentation must include proper shipping names and emergency response information. Only use carriers certified for hazardous materials transport.
Is (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane subject to specific regulations?
This substance is subject to standard European chemical regulations including REACH and CLP requirements. It is not currently identified as a Substance of Very High Concern (SVHC), but must comply with standard registration, classification, and labeling obligations. Users must follow occupational exposure limits and environmental protection measures. Import/export may require specific documentation. Always verify current regulatory status and any use restrictions before handling, as regulations can change over time.
Where to buy (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane in Europe?
OYSI serves as a reliable European distributor for this specialized chemical compound, offering professional service and regulatory compliance support. As an established chemical distributor, OYSI provides access to high-quality products with proper documentation including safety data sheets and certificates of analysis. Their European presence ensures efficient logistics and regulatory compliance for transportation and handling. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements.
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(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane 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.