Methyl divatate(CAS No.55382-52-0) is a synthetic organic compound belonging to the class of alkylresorcinol derivatives. It features a resorcinol core structure (1,3-dihydroxybenzene) substituted with a propyl chain and a methyl ester functional group. This specific molecular architecture confers properties that make it valuable as an intermediate in organic synthesis and research applications.
Name :
Methyl divatateCAS No. :
55382-52-0MF :
C₁₁H₁₄O₄MW :
210.23Purity :
98%Appearance :
Pale yellow solid or viscous oil (depending on purity)Storage Condition :
Store in a cool, dry place under inert gas (nitrogen/argon) at 2–8°CChemical Identity & Properties
CAS Number: 55382-52-0
Chemical Name: 2,4-dihydroxy-6-propyl-benzoic acid methyl ester
Systematic Name: Methyl 2,4-dihydroxy-6-propylbenzoate
Molecular Formula: C₁₁H₁₄O₄
Molecular Weight: 210.23 g/mol
Appearance: Pale yellow solid or viscous oil (depending on purity)
Melting Point: ~69°C (predicted)
Boiling Point: 388.6 ± 27.0°C (predicted)
Density: 1.211 ± 0.06 g/cm³ (predicted)
Solubility:Sparingly soluble in water; soluble in ethanol, chloroform, dichloromethane, and ethyl acetate
pKa: 8.27 ± 0.23 (predicted)
SMILES Notation: C(OC)(=O)C1=C(CCCC)C=C(O)C=C1O
InChI: InChI=1S/C11H14O4/c1-3-4-7-5-8(12)6-9(13)10(7)11(14)15-2/h5-6,12-13H,3-4H2,1-2H3
Structure: The molecule consists of:
A resorcinol core (dihydroxybenzene ring with -OH groups at positions 2 and 4).
A propyl chain (-CH₂CH₂CH₃) at the 6-position.
A methyl ester group (-COOCH₃) attached to the ring.
Properties: It is typically a solid (crystalline powder) at room temperature. The presence of the phenolic hydroxyl groups makes it weakly acidic and capable of hydrogen bonding. The propyl chain enhances its lipophilicity (fat solubility).
Synthesis and Production
Synthesis Pathway:
Esterification: React 2,4-dihydroxy-6-propylbenzoic acid with methanol in the presence of concentrated sulfuric acid as a catalyst .
Purification: Column chromatography to isolate the ester from unreacted starting materials .
Key Applications & Functions
This compound is a specialty fine chemical primarily used in research and development. Its main applications include:
1.Organic Synthesis Intermediate: It serves as a crucial building block (synthon) for the synthesis of more complex molecules. The different functional groups (phenolic -OH, ester) can be selectively modified, making it a versatile starting material.
2.Pharmaceutical Research: The alkylresorcinol structure is a key pharmacophore (active component) in various bioactive compounds. It is particularly studied as a precursor or model compound in the research of:
•Cannabinoid analogs
•Compounds with antioxidant and antimicrobial properties.
3.Material Science & Chemical Research: It can be used in the development of ligands for metal-organic frameworks (MOFs) or other specialty chemicals.
Safety & Handling
Classification: As a phenolic compound, it should be treated as a potential irritant (skin, eyes, respiratory system).
•Precautions: Handle in a well-ventilated area (preferably a fume hood) using appropriate personal protective equipment (PPE) including safety glasses, gloves, and a lab coat.
•Important Note: Always obtain and consult the specific Safety Data Sheet (SDS) from the supplier before handling.
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Reducing energy consumption by 20% compared to industry averages.
Shipment Guidelines
Labeling: Include hazard symbols CAS number, and "Keep Away from Heat/Incompatible Substances" warnings.
Air Freight: Preferred for urgent shipments; ensure packages meet IATA Dangerous Goods Regulations (DGR) for organic peroxides.
Shipping Modes:
Expedited: 3–5 business days (e.g., DHL Express) for time-sensitive research projects.
Standard: 7–14 days via sea freight, cost-effective for bulk orders.
Storage Conditions:
Pre-Shipment: Store at 2–8°C if light-sensitive; avoid freezing to prevent crystallization.
In Transit: Maintain ambient temperature (15–25°C) with humidity <60%. Use data loggers for real-time monitoring.
Risk Mitigation: Include desiccants and oxygen absorbers in packaging. Avoid prolonged exposure to sunlight or electromagnetic fields.
FAQ
Q1: What is the key application of this compound?
A: Primarily a specialized synthon for cannabinoid analog synthesis, particularly in developing modified cannabinoids with shorter alkyl chains (C3-propyl) for structure-activity relationship (SAR) studies targeting receptor selectivity.
Q2: How does the propyl chain differ from pentyl/heptyl analogs?
A: The C3-propyl chain:
•Reduces lipophilicity (log P ~3.2 vs. pentyl’s ~4.5)
•Alters receptor binding kinetics
•Enables studies on alkyl chain length impact for optimized bioactivity
Q3: What purity and validation are provided?
A: •Purity: ≥98% (HPLC)
•Validation: Full spectroscopic confirmation (NMR, LC-MS)
•Documentation: Certificate of Analysis (CoA) included
Q4: Is it suitable for pharmaceutical scale-up?
A: Yes. Our GMP-grade batches support:
•Preclinical R&D scale (1–100 g)
•Process development (>100 g)
•Regulatory starting material documentation
Q5: What storage conditions are required?
A: Store in airtight containers at –20°C under inert gas. Stable for >24 months with minimal degradation (<2%/year by HPLC).
Q6: Can you customize the alkyl chain length?
A: Yes. We offer:
•Chain variations: C2–C12 alkyl groups
•Bulk quantities (100 g–kg scale)
•Custom ester derivatives (ethyl, propyl esters)
Submit structure requirements for synthesis feasibility assessment.
Q7: How is the methyl ester advantageous?
A: Versus free acid form:
•✅ Enhanced stability (prevents decarboxylation)
•✅ Simplified purification (crystallization-friendly)
•✅ Flexible deprotection options (hydrolysis to carboxylic acid)
Q8: Is this compound regulated?
A: Not controlled under international narcotics conventions. Non-psychoactive and exempt from DEA/FDA scheduling. Always verify local compliance.
Q9: What’s the lead time for orders?
A: •R&D samples (≤25 g): 1–2 weeks
•Bulk custom synthesis: 3–5 weeks (with weekly synthesis updates)
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