(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
C22H42O3
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Identification
- CAS Number
- 104872-06-2
- EC Number
- 418-650-2
- UN Number
- 3077
- Index Number
- 606-077-00-2
- PubChem CID
- 10428248
Physical-chemical properties
- Molecular Formula
- C22H42O3
- Molar Mass
- 354.60 g/mol
- IUPAC Name
- (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
Chemical Identifiers
- InChI
- InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
- InChI Key
- RSOUWOFYULUWNE-HKBOAZHASA-N
Overview
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one (CAS 104872-06-2) is a chiral oxetanone compound with antimicrobial and surface-active properties. This specialized four-membered lactone represents an important class of bioactive compounds characterized by its unique stereochemistry and amphiphilic structure. The molecule features a strained oxetan-2-one ring system substituted with both hexyl and hydroxytridecyl chains, giving it distinctive physicochemical properties that make it valuable in various industrial applications. With a molecular formula of C22H42O3 and molecular weight of 354.6 g/mol, this compound exhibits significant hydrophobic character while maintaining specific interaction sites through its hydroxyl and carbonyl functionalities. The compound's safety profile requires careful handling due to its classification as Aquatic Acute 1 and Aquatic Chronic 1, indicating potential environmental hazards to aquatic organisms. The GHS09 pictogram and Warning signal word emphasize the need for appropriate environmental protection measures during storage, handling, and disposal. Its ADR Class 9 classification designates it as a miscellaneous dangerous substance for transport purposes. Primary industrial applications include specialty surfactant formulations, antimicrobial agent development, and as an intermediate in the synthesis of complex organic molecules. Unlike simpler compounds such as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide, this oxetanone's unique ring strain and stereochemistry provide specific reactivity patterns valuable in pharmaceutical and specialty chemical manufacturing. Its applications may also extend to biotechnology sectors where controlled biodegradation and specific molecular recognition are required. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial customers requiring high-purity chiral intermediates.
Safety & Classification
Aquatic Acute 1; Aquatic Chronic 1
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
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | (3S,4S)-3-Hexyl-4-[(R)-2-hydroxytridecyl]oxetan-2-on |
| Marine Pollutant | No |
Frequently Asked Questions
What is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is a complex organic compound with the molecular formula C22H42O3 and CAS number 104872-06-2. This oxetanone derivative has a molecular weight of 354.6 g/mol and features a four-membered lactone ring with long alkyl chain substituents. The compound exhibits specific stereochemistry with defined chiral centers, making it a specialized chemical intermediate with potential applications in synthetic chemistry and research.
What are the physicochemical properties of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
This compound is an organic molecule with molecular formula C22H42O3 and molecular weight 354.6 g/mol. As a long-chain oxetanone derivative, it likely exists as a solid or viscous liquid at room temperature due to its substantial molecular weight and hydroxyl functionality. The presence of both polar (hydroxyl and lactone) and non-polar (long alkyl chains) groups suggests moderate to low water solubility with better solubility in organic solvents.
What is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one used for?
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one serves as a specialized chemical intermediate in organic synthesis and pharmaceutical research. Its unique oxetanone structure and defined stereochemistry make it valuable for developing complex molecular architectures. The compound may be used in the synthesis of bioactive molecules, natural product analogs, or as a building block for advanced materials research requiring specific stereochemical configurations.
How to handle (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one safely?
Safe handling requires standard laboratory protective equipment including chemical-resistant gloves, safety glasses, and appropriate clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. The compound is classified as hazardous to aquatic environments (GHS09 pictogram), so prevent environmental release. Avoid direct skin and eye contact, and wash hands thoroughly after handling. Follow good laboratory practices and consult the safety data sheet for specific precautions.
How to store (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one correctly?
Store this compound in a cool, dry place away from direct sunlight and heat sources in tightly sealed, chemically compatible containers. Maintain temperatures below 25°C to preserve stability. Keep away from strong oxidizing agents and incompatible materials. Ensure proper labeling with hazard information and store in designated chemical storage areas with appropriate secondary containment to prevent environmental contamination. Regular inventory checks help monitor container integrity and material condition.
What to do in case of contact with (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
Immediate action involves removing contaminated clothing and flushing affected skin or eyes with plenty of water for at least 15 minutes. If inhaled, move the person to fresh air immediately. Seek medical attention if irritation persists or if large amounts were involved. Do not induce vomiting if swallowed; rinse mouth and seek medical advice. Keep the safety data sheet available for medical personnel and report any significant exposure incidents according to workplace protocols.
How to dispose of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one appropriately?
Disposal must comply with local, national, and EU waste regulations due to its aquatic toxicity classification. Never dispose of this compound down drains or into the environment. Collect waste in appropriate containers and arrange disposal through licensed hazardous waste contractors. Small laboratory quantities may require incineration at authorized facilities. Maintain disposal records and ensure proper waste classification codes are used. Consult local environmental authorities for specific disposal requirements.
How to transport (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
Transportation follows ADR Class 9 regulations as a miscellaneous dangerous good in Packing Group III. Use appropriate packaging meeting UN specifications and ensure proper labeling with Class 9 hazard labels. Transport documents must include correct shipping names and hazard classifications. Vehicles require appropriate placarding and drivers need ADR certification. Follow quantity limits for different transport categories and ensure emergency response information accompanies shipments.
Is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one subject to specific regulations?
This compound falls under EU REACH regulation requiring registration for quantities above one tonne annually. It's classified under CLP regulation with aquatic toxicity hazards (Aquatic Acute 1, Aquatic Chronic 1) requiring appropriate labeling and safety data sheets. While not currently a SVHC, its environmental hazard classification means strict controls on environmental release. Users must comply with occupational exposure limits and environmental protection measures according to national implementations of EU directives.
Where to buy (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one in Europe?
OYSI serves as a reliable European distributor for this specialized compound, offering professional supply chain management and regulatory compliance support. As an established chemical distributor, OYSI provides proper documentation, safety data sheets, and technical support for industrial and research applications. Contact OYSI directly for availability, specifications, and pricing information. Their European network ensures efficient logistics and compliance with local regulations for safe delivery across EU markets.
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ADR Consulting for (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one 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.