(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H26O2

CAS87818-31-3
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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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 with ether functionality and complex stereochemistry. This specialized chemical compound features a distinctive oxabicycloheptane core structure with specific stereochemical configuration, making it valuable for advanced synthetic applications. With the molecular formula C18H26O2 and a molecular weight of 274.4 g/mol, this substance exhibits unique structural characteristics due to its bicyclic framework combined with aromatic substitution through the 2-methylphenyl methoxy group. The compound's safety profile requires careful handling, as it is classified under GHS pictograms GHS07 and GHS09, indicating both health hazards (Acute Tox. 4) and environmental concerns (Aquatic Chronic 2). The "Warning" signal word and Class 9 ADR classification reflect its moderate hazard level during transportation and storage. These safety considerations are particularly important when compared to other complex organic compounds like diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate, which also requires specialized handling protocols. The stereochemically defined nature of this bicyclic ether makes it particularly valuable in pharmaceutical intermediate synthesis, where precise molecular geometry is crucial for biological activity. Its structural complexity also lends itself to applications in specialty fragrance and flavor chemistry, where the bicyclic framework can contribute unique olfactory properties. Additionally, the compound finds use in advanced materials research, particularly in developing novel polymeric systems where its rigid bicyclic structure can influence material properties. The compound's European regulatory status is confirmed with EC number 402-410-9, ensuring compliance with REACH regulations. OYSI maintains availability of this specialized bicyclic compound for qualified industrial customers requiring high-purity chemical intermediates.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H332

Harmful if inhaled.

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

Inhalation

Harmful

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 Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameCinmethylin (ISO)
Marine PollutantNo

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 complex organic compound with the molecular formula C18H26O2 and CAS number 87818-31-3. This bicyclic ether derivative has a molecular weight of 274.4 g/mol and features a distinctive oxabicyclo[2.2.1]heptane ring system with methyl, methylphenylmethoxy, and isopropyl substituents. The compound exhibits moderate acute toxicity and chronic aquatic toxicity properties.

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 has a molecular weight of 274.4 g/mol and molecular formula C18H26O2. As a bicyclic ether with aromatic and aliphatic components, it likely exists as a liquid or low-melting solid at room temperature. The presence of the methylphenylmethoxy group suggests limited water solubility but good solubility in organic solvents. Specific physical properties such as melting point, boiling point, and density require experimental determination for precise values.

What is (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane used for?

(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is typically used as a chemical intermediate or specialty reagent in pharmaceutical and fine chemical synthesis. Its complex stereochemistry and functional groups make it valuable for research applications, drug development, and as a building block in organic synthesis. The compound may also serve in analytical chemistry applications or as a reference standard for quality control purposes.

How to handle (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane safely?

This compound requires careful handling due to its Acute Tox. 4 classification and Warning signal word. Essential safety measures include wearing appropriate personal protective equipment such as chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and ensure proper hand washing after handling. Keep away from heat sources and incompatible materials during use.

How to store (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane correctly?

The compound should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from incompatible substances. As a Class 9 miscellaneous dangerous substance, maintain storage temperatures below 25°C and protect from direct sunlight and heat sources. Ensure containers are properly labeled with hazard information and store away from water sources due to its Aquatic Chronic 2 classification. Regular inventory checks and proper segregation from other chemicals are essential.

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 in case of exposure to this Acute Tox. 4 substance. 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, rinse immediately with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical assistance while providing the safety data sheet to medical personnel.

How to dispose of (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane appropriately?

This compound must be disposed of as hazardous waste through licensed waste disposal companies in accordance with local, national, and EU regulations. Due to its Aquatic Chronic 2 classification, prevent release to water systems and soil. Incineration at authorized high-temperature facilities is typically recommended for organic compounds. Empty containers should be triple-rinsed and disposed of according to local regulations. Maintain proper documentation of waste disposal for regulatory compliance.

How to transport (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?

This compound is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III, requiring compliance with dangerous goods transportation regulations. Packages must bear appropriate hazard labels (GHS07, GHS09) and UN identification numbers. Use approved packaging that meets packing group III requirements and ensure proper documentation including transport documents and emergency response information. Transport vehicles must carry appropriate emergency equipment and driver training certification for dangerous goods.

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 compound is not classified as a Substance of Very High Concern (SVHC) under REACH regulation. However, it is subject to CLP regulation requirements for classification, labeling, and packaging as indicated by its Acute Tox. 4 and Aquatic Chronic 2 classifications. Users must comply with standard REACH registration requirements for chemical substances. Additional workplace safety regulations and environmental protection measures may apply depending on intended use and quantities handled.

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 is a reliable European distributor offering this specialized chemical compound with proper regulatory compliance and documentation. As an established chemical distributor, OYSI provides quality assurance, appropriate packaging, and regulatory support for customers across Europe. Contact OYSI directly for availability, specifications, and delivery options. Ensure your supplier provides complete safety data sheets, certificates of analysis, and complies with all relevant European chemical regulations for safe and legal procurement.

Services for (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

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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.

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Data Sources

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