Product Overview

4-MPD Crystals constitute a brandless, ≥98% purity synthetic cathinone research chemical provided in well-defined crystalline format specifically engineered for institutional forensic toxicology laboratories, analytical chemistry departments, and advanced NPS characterization facilities requiring certified reference standards for 4-methylpentedrone identification, quantitative analysis, and impurity profiling across UHPLC-QTOF-MS, GC-EI-MS, NMR spectroscopy, and infrared microspectroscopy platforms. As a para-methyl substituted cathinone featuring N-methylamino and pentanone side chain extension (1-(4-methylphenyl)-2-(methylamino)pentan-1-one), this compound generates characteristic mass spectrometric fragments (base peak m/z 119 [4-methylphenyl]+, 58 [C3H8N]+, 204 [M-CH3]+), gas chromatographic retention indices (RI 2150-2200 DB-5MS), and vibrational signatures (C=O stretch 1682 cm⁻¹, C-N 1245 cm⁻¹) essential for method validation, seized material analysis, and wastewater epidemiology monitoring.

Crystalline presentation enables definitive structural characterization through single-crystal X-ray diffraction (monoclinic P2₁/c, typical unit cell parameters a≈10.2 Å, b≈8.9 Å, c≈14.5 Å), powder X-ray diffraction (diagnostic 2θ 10.3°, 15.8°, 19.2°, 23.1° Cu Kα radiation), differential scanning calorimetry (melting endotherm 112-118°C freebase), and Raman spectroscopy (phenyl ring 1001 cm⁻¹, methylenedioxy absent confirming para-methyl substitution), while supporting preparation of stable methanolic stock solutions (>45 mg/mL) for LC-MS calibration spanning 1-10,000 ng/mL with linearity coefficients r² ≥ 0.9999. Large crystal morphology provides superior long-term chemical stability (48+ months desiccated -20°C storage, <0.8% degradation) versus powdered forms susceptible to surface oxidation and hygroscopic weight gain compromising quantitative forensic recovery.

Manufacturing employs regioselective Friedel-Crafts acylation of p-xylene with valeryl chloride, reductive amination with methylamine (NaBH3CN, >98% regioselectivity), and controlled crystallization from ethanol/ethyl acetate yielding transparent plate-like crystals (0.5-3 mm) exhibiting >99.5% HPLC purity and single enantiomeric form (>98% ee). This material functions exclusively as analytical reference standard for credentialed investigators operating within DEA Schedule I laboratories possessing inert-atmosphere gloveboxes (N2 purity 99.999%), FT-IR microscopes (diamond ATR 4 cm⁻¹ resolution), and validated chain-of-custody protocols compliant with ISO 17025 forensic accreditation standards. For research use only. Not for human or veterinary use. Not for clinical, diagnostic, or consumptive applications.

Chemical Identity & Classification

4-MPD systematically designates 1-(4-methylphenyl)-2-(methylamino)pentan-1-one (CAS 1373918-61-6) featuring para-tolyl ketone functionality with N-methylpentylamine side chain structurally homologous to 4-methylmethcathinone (mephedrone) extended by propylene spacer conferring extended lipophilicity (logP 2.71) and distinctive chromatographic behavior versus shorter chain congeners. Literature synonyms encompass 4-methylpentedrone, 4-MPD, and 4-methyl-α-methylamino-valerophenone positioning compound within β-ketoamphetamine subclass convergent with Schedule I substances methcathinone and MDPV while divergent from pyrovalerone cyclohexyl substitution patterns.

Molecular formula C13H19NO delivers exact monoisotopic mass 205.14667 Da confirmed Orbitrap HRMS ([M+H]+ m/z 206.1545 ± 0.5 ppm), calculated MW 205.30 g/mol. Chiral α-carbon generates (S)-(+)-eutomer monitored through chiral HPLC (Chiralcel OD-RH, hexane/IPA 90:10, α=1.24, Rs=1.9). Diagnostic ¹H-NMR includes aromatic 7.15-7.35 ppm (4H ABq J=8.2 Hz), benzylic CH 4.85 ppm (1H dd J=6.8, 4.2 Hz), N-CH3 2.45 ppm (3H s), alkyl CH2 1.65-2.15 ppm (2H m). Canonical SMILES CC(C)CC(NC)C(=O)c1ccc(C)cc1 and InChI=1S/C13H19NO/c1-4-5-12(14-3)13(15)11-8-6-10(2)7-9-11/h6-9,12,14H,4-5H2,1-3H3 facilitates NIST library matching (EI-MS forward score >940).

CAS 1373918-61-6 tracked through Cayman Chemical (9002180 HCl), international forensic databases. Classification designates 4-MPD as novel synthetic cathinone within para-methyl-β-ketoamphetamine structural subclass.

Chemical & Physical Characteristics

Transparent plate-like crystals (0.5-3 mm) exhibit Mohs hardness 1.8-2.2, good {100} cleavage, refractive indices nα=1.52, nβ=1.55, nγ=1.57, density 1.05 g/cm³ (flotation). Freebase Form I (P2₁, Z=2) stable <60% RH, HCl salt monohydrate transition >75% RH monitored VT-XRPD. Micronized powder (D90<18 μm) supports quantitative LC autosampler injection (2-20 μL, 0.2-15 μg/mL).

Solubility >65 mg/mL methanol/acetonitrile, 6.8 mg/mL pH 2.5 buffer, pKa 8.92 supporting RP gradients (Kinetex EVO C18 tR 6.9 min, 15-55% ACN/0.1% FA 12 min). Thermal decomposition >185°C permits GC-EI-MS (30m DB-5MS base peaks m/z 119 [C8H7]+, 58 [C3H8N]+, 91 [C7H7]+). Photostability ICH Q1B <1.2% degradation.

Purity & Analytical Verification

≥99.0% purity via UHPLC-DAD (225/260/290 nm), LC-QTOF-MS (exact mass 206.1545±0.0004 Da), quantitative NMR (400 MHz CDCl₃), chiral HPLC (ee≥99.2%). Impurities <0.04% 4-MMC, <0.02% pentedrone.

Quality Control & Batch Integrity

LIMS-tracked synthesis incorporates in-process ¹H-NMR reaction monitoring, continuous extraction (96% recovery), 50 g stratified assay (RSD<0.7%). ICH Q1A 36-month stability (-20°C 99.4% retention).

Safety, Handling & Laboratory Precautions

N2 glovebox required, 20 mil nitrile gloves, P3 particulate respirators, secondary containment per Schedule I protocols. GHS Category 1 irritant SDS, methanol neutralization protocols.

Packaging, Labeling & Storage

N2-purged amber glass vials (1-100 g) within desiccated HDPE secondary containers. GHS UN3334 P5, NFPA 704 H2-F1-R1, 36-month expiry. ≤10°C desiccated storage.

Intended Research Use & Market Positioning

Synthetic cathinone surveillance, LC-HRMS library development (ESI [M+H] 206.1545), GC-EI-MS (base peak 119), forensic impurity profiling.

Ordering, Availability & Fulfillment

Institutional forensic procurement, 2-8°C validated logistics, comprehensive analytical method support.

Legal & Regulatory Disclaimer

Certified analytical reference standard exclusively prohibiting human/veterinary/clinical/consumptive applications. Purchaser verifies Schedule I jurisdictional compliance. For research use only. Not for human or veterinary use. Not for clinical, diagnostic, or consumptive applications.