(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one

C22H42O3

CAS104872-06-2
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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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 stereochemically defined oxetanone derivative with significant aquatic toxicity properties requiring specialized handling protocols. This complex organic compound represents a specialized four-membered lactone featuring precise stereochemical configuration at multiple chiral centers. With its molecular formula C22H42O3 and molecular weight of 354.6 g/mol, this oxetanone derivative exhibits unique structural characteristics that distinguish it from conventional lactone compounds. The molecule's architecture incorporates a long-chain alkyl substituent pattern that influences both its physical properties and biological activity profile. The compound's primary safety consideration stems from its classification as Aquatic Acute 1 and Aquatic Chronic 1, indicating severe environmental hazards to aquatic ecosystems. This toxicity profile requires careful environmental risk assessment and containment measures during industrial handling. The GHS09 pictogram and Warning signal word reflect these environmental concerns, while its ADR Class 9 classification designates it as a miscellaneous dangerous substance for transportation purposes. Industrial applications typically involve specialized organic synthesis processes where the compound's unique stereochemistry and reactivity profile provide specific advantages. The oxetanone ring system offers distinctive reaction pathways in pharmaceutical intermediate synthesis and specialty chemical manufacturing. Unlike structurally different compounds such as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide, this molecule's lactone functionality enables specific ring-opening reactions valuable in polymer chemistry and fine chemical synthesis. Quality control protocols must address both the stereochemical purity and environmental safety aspects during storage and handling. OYSI maintains comprehensive technical documentation and regulatory compliance support for this specialized chemical intermediate, ensuring proper handling guidelines and environmental protection measures for industrial applications.

Safety & Classification

Warning
Classification:

Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H400

Very toxic to aquatic life.

H410

Very 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

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name(3S,4S)-3-Hexyl-4-[(R)-2-hydroxytridecyl]oxetan-2-on
Marine PollutantNo

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 molecular weight of 354.6 g/mol. This substance features a four-membered oxetane ring with specific stereochemistry, bearing long alkyl chains. The compound is identified by CAS number 104872-06-2 and contains hydroxyl and oxetan-2-one functional groups, making it a specialized chemical intermediate with defined chirality.

What are the physicochemical properties of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is a molecule with molecular formula C22H42O3 and molecular weight 354.6 g/mol. The compound contains both hydrophobic long-chain alkyl groups and polar hydroxyl functionality, suggesting limited water solubility but good solubility in organic solvents. The oxetane ring structure and multiple stereocenters contribute to its specific three-dimensional configuration and chemical reactivity patterns.

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 is typically used as a specialized chemical intermediate in pharmaceutical and fine chemical synthesis. The compound's unique stereochemistry and functional groups make it valuable for manufacturing complex molecules requiring specific chirality. It may serve as a building block in the production of bioactive compounds, pharmaceuticals, or advanced materials where precise molecular architecture is essential for biological or chemical activity.

How to safely handle (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one requires careful handling due to its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1). Workers should wear appropriate personal protective equipment including chemical-resistant gloves, safety glasses, and protective clothing. Work in well-ventilated areas or under fume hoods to minimize exposure. Avoid release to the environment and use secondary containment measures. Follow established laboratory safety protocols and ensure proper training before handling.

How to properly store (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from incompatible materials. Given its environmental hazard classification, storage areas must have appropriate spill containment measures. Keep containers properly labeled and maintain inventory records. Store away from heat sources, direct sunlight, and areas where environmental release could occur. Follow local regulations for storage of environmentally hazardous substances.

What to do in case of contact with (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

In case of skin contact with (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one, immediately remove contaminated clothing and wash affected areas thoroughly with soap and water for at least 15 minutes. For eye contact, flush with clean water for 15 minutes while holding eyelids open. If inhaled, move 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.

How to properly dispose of (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one must be disposed of through licensed hazardous waste facilities due to its aquatic toxicity classification. Never discharge to sewers, waterways, or soil as it poses environmental hazards. Collect waste in appropriate containers, properly labeled with contents and hazard information. Contact certified waste disposal companies familiar with environmentally hazardous chemicals. Follow all local, national, and EU regulations for hazardous waste disposal including proper documentation and tracking.

How to transport (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III for transportation. This indicates it presents a lower degree of danger during transport but still requires proper packaging, labeling, and documentation. Shipments must comply with ADR regulations including appropriate packaging specifications, hazard labels, and transport documentation. Use qualified carriers experienced in handling Class 9 dangerous goods and ensure proper emergency response information accompanies shipments.

Is (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one subject to special regulations?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is subject to EU CLP regulation with Warning signal word and GHS09 pictogram due to its aquatic toxicity. It falls under REACH regulation requirements for registration, evaluation, and authorization. While not currently listed as an SVHC (Substance of Very High Concern), its environmental hazard classification means it's subject to strict environmental protection measures. Companies must comply with safety data sheet requirements, classification obligations, and environmental discharge restrictions under various EU directives.

Where to buy (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one in Europe?

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound to research institutions, pharmaceutical companies, and chemical manufacturers requiring high-quality specialty chemicals. As a professional chemical distributor, OYSI ensures proper handling, storage, and documentation compliance with EU regulations. Contact OYSI directly for availability, specifications, and technical support for this specialized chemical compound.

Data Sources

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