Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
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Eapearl Chemical

Dimethyl carbonate

DMC

CAS 616-38-6 EC 210-478-4 C3H6O3 Ester CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product NameDimethyl carbonate
Other NamesDMC
CAS No.616-38-6
EINECS No.210-478-4
MFC3H6O3
Molecular weight90.08
Purity99.90%
AppearanceColorless transparent liquid
Density1.069 g/mL at 20 °C
Melting point0.5 °C (lit.)
Boiling point90-91 °C
Flashing point17 °C (closed cup)

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H225 Highly flammable liquid and vapour

European Chemicals Agency. "dimethyl carbonate, Index No. 607-013-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum220kg/225 kg
IBC Drum1000kg/1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Dimethyl carbonate
Dimethyl carbonate
Dimethyl carbonate

Dimethyl Carbonate (DMC, CAS 616-38-6) is a versatile, eco-friendly organic compound widely recognized as a “green solvent” for its low toxicity and biodegradable properties. It serves as a crucial raw material in lithium-ion battery electrolytes, pharmaceutical synthesis, and chemical manufacturing, offering excellent solubility and reactivity.
With high purity grades (industrial, battery, and pharmaceutical), DMC acts as an efficient solvent for coatings, inks, and cleaning agents, replacing harmful traditional solvents. It also functions as a methylating and carbonylating agent in organic synthesis, supporting the production of polycarbonates, lubricants, and fine chemicals.
Backed by a stable supply chain and full compliance documentation, our DMC meets international quality standards, ensuring reliable performance across multiple industrial applications while aligning with global sustainability goals.

Dimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guaranteeDimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guaranteeDimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guarantee

Dimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guarantee

Product Description

Dimethyl Carbonate (DMC, CAS 616-38-6) is a high-purity, eco-friendly organic compound known as a “green solvent” with low toxicity and excellent biodegradability.

 It appears as a colorless transparent liquid with a molecular formula of C₃H₆O₃ and a molecular weight of 90.08, boasting a density of 1.069 g/mL at 20 °C, a melting point of 0.5 °C, a boiling point of 90-91 °C, and a flash point of 17 °C (closed cup). Widely used across industries, DMC serves as a critical raw material in lithium-ion battery electrolytes, providing high electrochemical stability and safety for energy storage systems.

 It also acts as an efficient methylating and carbonylating agent in pharmaceutical and chemical synthesis, supporting the production of polycarbonates, lubricants, and fine chemicals while replacing harmful traditional solvents In coatings, inks, and cleaning products, DMC functions as a low-VOC solvent with strong dissolving power, reducing environmental impact and improving product performance. For usage, in battery manufacturing, it is typically blended with other carbonates (such as EC and EMC) to formulate electrolytes; in chemical synthesis, it is used under controlled temperature and pressure to avoid flammability risks;

 in industrial cleaning, it is applied directly or diluted to remove stubborn residues without damaging substrates. 

 Our DMC is available in industrial, battery, and pharmaceutical grades, with stable supply chains and full compliance documentation, meeting international quality standards to ensure reliable performance in diverse applications while advancing global sustainability goals.

Dimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guarantee

Dimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guarantee

Delivery&Payment method

Dimethyl Carbonate (DMC) Multi-functional Solution | Covers multiple industries such as coatings, cleaning, and battery electrolytes | Customizable parameters, stable supply chain guarantee

Frequently asked

In what packaging is Dimethyl carbonate shipped?

Standard formats are Drum (220kg/225 kg), IBC Drum (1000kg/1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Dimethyl carbonate?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.90%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Dimethyl carbonate

Related products

🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Dimethyl Carbonate, CAS 616-38-6, formula molecolare C3H6O3, massa molare 90.08 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

📊 Dati chimico-fisici — CAS 616-38-6MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C3H6O3
MW: 90.08 g/mol
CAS: 616-38-6
🔬 Proprietà avanzate

Identificatori chimici

SMILES: COC(=O)OC

Ultimo aggiornamento: 2026-09-21

Panoramica chimica: Dimethyl CarbonateMolGod_OVERVIEW_1
Formula molecolareC3H6O3[1]
Peso molecolare90.08 g/mol[1]
Punto di fusione0.5 °C[1][2]
Punto di ebollizione90.5 °C[1][2]
Densità1.07 g/cm³[1]
LogP (lipofilia)0.5[1]
Nome IUPACdimethyl carbonate[1]
SMILESCOC(=O)OC[1]
InChIKeyIEJIGPNLZYLLBP-UHFFFAOYSA-N[1]

Sinonimi: Dimethyl carbonate · 616-38-6 · Methyl carbonate · Carbonic acid, dimethyl ester · Methyl carbonate ((MeO)2CO)

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-21

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Formula molecolare · Peso molecolare · Punto di fusione · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Punto di fusione · Punto di ebollizione

RICERCA SCIENTIFICA

[1]Europe PMC2026
et al.. (2026). "Frustrated Lewis Pairs on Porous Ceria Nanorods Drive Low-Temperature Dimethyl Carbonate Hydrogenation to Methanol.". https://doi.org/10.1021/acsnano.5c19425
[2]Europe PMC2026
et al.. (2026). "Br-Mediated Pd Catalysis Promotes Intermediates Stabilization and Coupling for Anodic Electrosynthesis of Dimethyl Carbonate.". https://doi.org/10.1002/anie.4274352
[3]Europe PMC2026
et al.. (2026). "Exploring Dimethyl Carbonate as a Green and Efficient Solvent for Highly Regioselective Iodination of Arylboronic Acids.". https://doi.org/10.1021/acsomega.5c13454
[4]Europe PMC2026
et al.. (2026). "Efficient Catalytic Ozonation of Dimethyl Carbonate on M‑Mn (M = Cr, Cu, Co)/ZSM‑5 Zeolites: Further Analysis of Reaction Mechanism.". https://doi.org/10.1021/acsomega.6c02229
[5]Doaj2026
Mohamed A. Abdelaziz, Neil D. Danielson. (2026). "Green reversed-phase liquid chromatography of CoQ10 and vitamin E using dimethyl carbonate as the mobile phase modifier". Green Analytical Chemistry.
[6]Europe PMC2026
(2026). "Dimethyl carbonate as a green solvent in ternary solvent systems for liquid chromatography: Investigation of miscibility limits and mobile phase viscosities.". https://doi.org/10.1016/j.chrom
[7]Europe PMC2026
et al.. (2026). "Tuning vacancy structures in metal-doped CeO2 nanorods to alter the reaction equilibrium of direct synthesis of dimethyl carbonate from CO2 and methanol.". https://doi.org/10.1016/j.j
[8]Europe PMC2025
(2025). "Greener and Whiter Analytical Procedure for Theobromine and Caffeine Determination in Tea Using Dimethyl Carbonate as an Extraction Solvent and Mobile Phase Constituent in Reversed-Phase Liqu
📚 Riferimenti scientifici (Chicago Author-Date) 20 refs · 3 baz

MOLECULE Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (13) · db:doaj (3) · db:core (4)

  1. db:Europe PMC et al.. (2026). "Frustrated Lewis Pairs on Porous Ceria Nanorods Drive Low-Temperature Dimethyl Carbonate Hydrogenation to Methanol.". https://doi.org/10.1021/acsnano.5c19425
  2. db:Europe PMC et al.. (2026). "Br-Mediated Pd Catalysis Promotes Intermediates Stabilization and Coupling for Anodic Electrosynthesis of Dimethyl Carbonate.". https://doi.org/10.1002/anie.4274352
  3. db:Europe PMC et al.. (2026). "Exploring Dimethyl Carbonate as a Green and Efficient Solvent for Highly Regioselective Iodination of Arylboronic Acids.". https://doi.org/10.1021/acsomega.5c13454
  4. db:Europe PMC et al.. (2026). "Efficient Catalytic Ozonation of Dimethyl Carbonate on M‑Mn (M = Cr, Cu, Co)/ZSM‑5 Zeolites: Further Analysis of Reaction Mechanism.". https://doi.org/10.1021/acsomega.6c02229
  5. db:doaj Mohamed A. Abdelaziz, Neil D. Danielson. (2026). "Green reversed-phase liquid chromatography of CoQ10 and vitamin E using dimethyl carbonate as the mobile phase modifier". Green Analytical Chemistry. https://doi.org/10.1016/j.greeac.2026.100380
  6. db:Europe PMC (2026). "Dimethyl carbonate as a green solvent in ternary solvent systems for liquid chromatography: Investigation of miscibility limits and mobile phase viscosities.". https://doi.org/10.1016/j.chroma.2026.467318
  7. db:Europe PMC et al.. (2026). "Tuning vacancy structures in metal-doped CeO2 nanorods to alter the reaction equilibrium of direct synthesis of dimethyl carbonate from CO2 and methanol.". https://doi.org/10.1016/j.jcis.2026.141303
  8. db:Europe PMC (2025). "Greener and Whiter Analytical Procedure for Theobromine and Caffeine Determination in Tea Using Dimethyl Carbonate as an Extraction Solvent and Mobile Phase Constituent in Reversed-Phase Liquid Chromatography.". https://doi.org/10.1021/acsomega.4c11625
  9. db:doaj You Wang, Jiyun Ren, Qing Guo et al.. (2025). "Spatially proximate In5 and In4+1···In4 on In2O3 enable efficient dimethyl carbonate synthesis from CO2 below 100 oC". Nano Research. https://doi.org/10.26599/NR.2025.94907553
  10. db:Europe PMC et al.. (2025). "Indirect methanol synthesis from CO2 through high-efficient dimethyl carbonate hydrogenation as a bridge below 100°C.". https://doi.org/10.1038/s41467-025-65623-0
  11. db:Europe PMC et al.. (2025). "Promoting Intermediate Stabilization and Coupling for Dimethyl Carbonate Electrosynthesis.". https://doi.org/10.1002/smll.202501780
  12. db:Europe PMC et al.. (2025). "Functional poly(ionic liquid) with unique zwitterionic structure as efficient catalyst for the conversion of ethylene carbonate to dimethyl carbonate.". https://doi.org/10.1002/smo.20240046
  13. db:Europe PMC et al.. (2025). "Adsorptive Separation, Interfacial Configuration, and Mechanism of Dimethyl Carbonate-Methanol Azeotrope onto α-Al2O3: Experimental and Molecular Simulations.". https://doi.org/10.1021/acsomega.4c10016
  14. db:Europe PMC et al.. (2025). "Synergistic Effects of Poly(ionic liquids)@MOF-808 Nanocomposites for Direct Conversion of Carbon Dioxide into Dimethyl Carbonate.". https://doi.org/10.1021/acs.langmuir.5c04812
  15. db:Europe PMC et al.. (2024). "Sustainable C-H Methylation Employing Dimethyl Carbonate.". https://doi.org/10.1021/acs.joc.4c01719
  16. db:doaj Zhongwei Fu, Yunyun Zhong, Yuehong Yu et al.. (2018). "TiO2‑Doped CeO2 Nanorod Catalyst for Direct Conversion of CO2 and CH3OH to Dimethyl Carbonate: Catalytic Performance and Kinetic Study". ACS Omega. https://doi.org/10.1021/acsomega.7b01475
  17. db:core Cui, Penglei, Wang, Xingxing, Zhang, Peng et al.. (2017). "Glycerol carbonate synthesis from glycerol and dimethyl carbonate using guanidine ionic liquids". Elsevier BV. https://doi.org/10.1016/j.cjche.2017.06.025
  18. db:core Shi, Wei-Jie, Guo, Hao, Li, Wen-Juan et al.. (2015). "N-heterocyclic carbene catalyzed synthesis of dimethyl carbonate via transesterification of ethylene carbonate with methanol". Springer. https://doi.org/10.1016/j.jscs.2014.03.003
  19. db:core Liu, Hongwei, Ke, Xuebin, Zheng, Zhanfeng et al.. (2014). "TiO2 nanofibers of different crystal phases for transesterification of alcohols with dimethyl carbonate". Elsevier. https://doi.org/10.1016/j.apcatb.2013.12.035
  20. db:core Saka, Shiro, Ilham, Zul. (2012). "Optimization of supercritical dimethyl carbonate method for biodiesel production". Elsevier Ltd.. https://doi.org/10.1016/j.fuel.2012.02.066
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🧪 Dati chimiciMolGod_CHEMDATA_1
Numero CAS
616-38-6
Formula molecolare
C3H6O3
Massa molare
90.08 g/mol
Nome IUPAC (EN)
dimethyl carbonate
SMILES
COC(=O)OC
InChIKey
IEJIGPNLZYLLBP-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
2012
2014
2015
2017
2018
2024
2025
2026
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
90.4
Temp. topnienia
-5.6
Density
1.065

Source: PubChem, NIST WebBook. Last updated: 2026-09-21

🔍 Identificatori esterniMolGod_EXTID_1
12 su 16 sistemi ID75%
DatabaseIdentificatoreAzioni
CAS Registry Number616-38-6Apri →
PubChem CID12021[1]Apri →
InChIKeyIEJIGPNLZYLLBP-UHFFFAOYSA-N[1]Apri →
InChIInChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3[1]
SMILESCOC(=O)OC[1]
EC Number210-478-4[2]Apri →
ChEMBLCHEMBL3185216[3]Apri →
HMDBHMDB0029580Apri →
ChemSpider11526[4]Apri →
UNII (FDA)KE9J097SPNApri →
NSC Number (NCI)9371Apri →
WikiData QIDQ416254Apri →

Fonti: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Riferimenti scientifici (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. dotyczy: ChemSpider

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliografia (estesa) (6)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN Pietro Tundo. 2013. "Chemistry of Dimethyl Carbonate and Its Derivatives." Wiley & Sons, Incorporated, John. link [consultato: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Hwang, In Chan. 2026. "Measurement of Flash Point for Binary Systems of {Dimethyl carbonate+ n-Nonane} and {Dimethyl carbonate+ n-Decane} at 101.3 kPa." Korean Journal of Hazardous Materials 14 (1): 7-12. https://doi.org/10.31333/kihm.2026.4.1.2. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Dimethyl Carbonate Synthesis via Transesterification of Propylene Carbonate Using a TitaniumPraseodymium-Based Catalyst.". https://doi.org/10.1021/acs.energyfuels.2c02235.s001. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Classical Chemical Dynamics Simulations of the Thermal Unimolecular Decomposition of Dimethyl Carbonate and Dimethyl Ether.". https://doi.org/10.1021/acs.jpca.5c01811.s001. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Carboxylic Anhydride Synthesis from Benzyllglutamate and Dimethyl Carbonate.". https://doi.org/10.1021/acs.orglett.8b03984.s001. link [consultato: 2026-09-23] CC0 (metadata)
📡 Spettroscopia — CAS 616-38-6MolGod_SPECHUB_MAIN
📊 Banche dati di spettri spettroscopici — dati inline 9 sources MolGod_SPECDB_2

Gli spettri vengono recuperati su richiesta da 9 fonti. Ogni spettro viene salvato nel nostro database — l'apertura successiva = zero richieste all'API esterna. Scarica JCAMP-DX / CSV / PNG per ogni spettro senza dover cercare.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

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🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

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DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

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📚 DOAJ — doaj.org
🔬 Spettri interattivi (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Dati recuperati in tempo reale da più fonti (priority-chain). JCAMP-DX / CSV / PNG disponibili per il download sotto ogni spettro.

IR — infrarosso in trasformata di Fourier

Caricamento IR — infrarosso in trasformata di Fourier…

MS — spettrometria di massa (EI 70eV)

Caricamento MS — spettrometria di massa (EI 70eV)…

Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (3)MolGod_FAQ_1
What is 616-38-6?
616-38-6 (CAS 616-38-6) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile?
What is the CAS number of 616-38-6?
The CAS number for 616-38-6 is 616-38-6. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile?
How should 616-38-6 be stored?
616-38-6 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Utile?
➕ Suggerisci una domanda
Scarica i file di strutturaMolGod_STRDL_1

File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.

Fonte: PubChem, National Library of Medicine (NIH). CID: 12021

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Dimethyl Carbonate in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 90.08 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografia (8 fonti autorevoli)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM ·
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 ·
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 ·
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Strutture molecolari similiMolGod_SIMSTR_1

Caricamento di strutture simili...

🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

Chimica computazionaleMolGod_COMPCHEM_1

Caricamento dei dati computazionali...

🛡️ Sicurezza — CAS 616-38-6MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Pericolo (Danger)
GHS02 — Infiammabile
GHS02 Infiammabile

🚨 Indicazioni di pericolo (H)

  • H225 — Liquido e vapori facilmente infiammabili.

🛡 Consigli di prudenza (P)

  • P210 — Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libere o altre fonti di accensione. Non fumare.
  • P203 — Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 607-013-00-6.

Riferimento (Chicago): European Chemicals Agency. "dimethyl carbonate, Index No. 607-013-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del Safety Hub. CAS: 616-38-6 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Normative
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Fonte: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Calcolatore di ricette per tamponi UNIQUE

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
Stato farmacologico

Prekliniczny

Phase I
Phase II
Phase III
Approvato

Preclinico — nessun dato da studi sull'uomo.

ChEMBL CHEMBL3185216 ↗

Bibliografia (estesa) (6)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN Pietro Tundo. 2013. "Chemistry of Dimethyl Carbonate and Its Derivatives." Wiley & Sons, Incorporated, John. link [consultato: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Hwang, In Chan. 2026. "Measurement of Flash Point for Binary Systems of {Dimethyl carbonate+ n-Nonane} and {Dimethyl carbonate+ n-Decane} at 101.3 kPa." Korean Journal of Hazardous Materials 14 (1): 7-12. https://doi.org/10.31333/kihm.2026.4.1.2. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Dimethyl Carbonate Synthesis via Transesterification of Propylene Carbonate Using a TitaniumPraseodymium-Based Catalyst.". https://doi.org/10.1021/acs.energyfuels.2c02235.s001. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Classical Chemical Dynamics Simulations of the Thermal Unimolecular Decomposition of Dimethyl Carbonate and Dimethyl Ether.". https://doi.org/10.1021/acs.jpca.5c01811.s001. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Carboxylic Anhydride Synthesis from Benzyllglutamate and Dimethyl Carbonate.". https://doi.org/10.1021/acs.orglett.8b03984.s001. link [consultato: 2026-09-23] CC0 (metadata)
🚚 Classificazione di trasporto (ADR / IATA / IMDG) UN 1161
Numero UN
UN 1161
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Trasporto stradale

Classe:
Gruppo di imballaggio:
Nome di spedizione:
📅 Project Planner — Gestore degli esperimenti di laboratorio NOVITÀ

Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.

🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Dimethyl Carbonate
Formula
C3H6O3
logP (XLogP3)
0.50
Massa (g/mol)
90.08
Polarità
Moderata

⚠️ Stima GC (Hoftyzer-Van Krevelen). Nessun dato HSP di letteratura per questo CAS — precisione ±2 MPa½. Verificare sperimentalmente.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)miscible
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetonebrak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSObrak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THFbrak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexanebrak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluenebrak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Teoria della solubilità (applicata nella previsione della compatibilità):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Tripletta HSP (dD, dP, dH) + formula Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 616-38-6 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1
0 3 0
Salute: 0/4
Infiammabilità: 3/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se Dimethyl Carbonate è compatibile con un altro reagente

📦 Matrice di compatibilità di stoccaggio
Acidi Bases Ossidanti Infiammabile Tossico Gazy
Acidi
Bases
Ossidanti
Infiammabile
Tossico
Gazy
✓ Conservabili insieme · ⚠ Attenzione · ✗ NON conservare insieme · OSHA Chemical Segregation ↗

Dati di compatibilità da: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Dimethyl Carbonate• Methyl carbonate / Loxoprofen Impurity 21• IUPAC: dimethyl carbonate• CAS: 616-38-6• EC: 210-478-4• Formula: C3H6O3• Massa: 90.08 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H225: Liquido e vapori facilmente infiammabili.P203: Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.P210: Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libereo altre fonti di accensione. Non fumare.Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Grafico radar di drug-likeness (Lipinski Ro5 / Veber). Zona verde = conformità ai criteri.

Dati predittivi — proprietà calcolate in silico (SMILES/RDKit). Non sostituiscono gli studi clinici. Non utilizzare per la valutazione di farmaci senza verifica sperimentale.

MW90.1LogP0.5HBD0HBA3RotB2TPSA35.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=90)✗ REOS (MW=90)✓ Lead-like Ro3
ProprietàValoreValutazione
Absorption (GI)alto
Permeabilità BBBsì (attraversa)
Biodisponibilità (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Allerte PAINS0
Allerte Brenk0
pKa (pH 7.4)4.5 (predicted)
hERG (cardiotox.)✓ no
Substrato P-gp
Mutagenicità Ames✓ no
DILI (epatotox.)
LogS (solub. acq.)
Fonti (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. et al.. (2026). "Frustrated Lewis Pairs on Porous Ceria Nanorods Drive Low-Temperature Dimethyl Carbonate Hydrogenation to Methanol.". https://doi.org/10.1021/acsnano.5c19425
  22. et al.. (2026). "Br-Mediated Pd Catalysis Promotes Intermediates Stabilization and Coupling for Anodic Electrosynthesis of Dimethyl Carbonate.". https://doi.org/10.1002/anie.4274352
  23. et al.. (2026). "Exploring Dimethyl Carbonate as a Green and Efficient Solvent for Highly Regioselective Iodination of Arylboronic Acids.". https://doi.org/10.1021/acsomega.5c13454
  24. et al.. (2026). "Efficient Catalytic Ozonation of Dimethyl Carbonate on M‑Mn (M = Cr, Cu, Co)/ZSM‑5 Zeolites: Further Analysis of Reaction Mechanism.". https://doi.org/10.1021/acsomega.6c02229
  25. Mohamed A. Abdelaziz, Neil D. Danielson. (2026). "Green reversed-phase liquid chromatography of CoQ10 and vitamin E using dimethyl carbonate as the mobile phase modifier". Green Analytical Chemistry. https://doi.org/10.1016/j.greeac.2026.100380
  26. (2026). "Dimethyl carbonate as a green solvent in ternary solvent systems for liquid chromatography: Investigation of miscibility limits and mobile phase viscosities.". https://doi.org/10.1016/j.chroma.2026.467318
  27. et al.. (2026). "Tuning vacancy structures in metal-doped CeO2 nanorods to alter the reaction equilibrium of direct synthesis of dimethyl carbonate from CO2 and methanol.". https://doi.org/10.1016/j.jcis.2026.141303
  28. (2025). "Greener and Whiter Analytical Procedure for Theobromine and Caffeine Determination in Tea Using Dimethyl Carbonate as an Extraction Solvent and Mobile Phase Constituent in Reversed-Phase Liquid Chromatography.". https://doi.org/10.1021/acsomega.4c11625
  29. You Wang, Jiyun Ren, Qing Guo et al.. (2025). "Spatially proximate In5 and In4+1···In4 on In2O3 enable efficient dimethyl carbonate synthesis from CO2 below 100 oC". Nano Research. https://doi.org/10.26599/NR.2025.94907553
  30. et al.. (2025). "Indirect methanol synthesis from CO2 through high-efficient dimethyl carbonate hydrogenation as a bridge below 100°C.". https://doi.org/10.1038/s41467-025-65623-0
  31. et al.. (2025). "Promoting Intermediate Stabilization and Coupling for Dimethyl Carbonate Electrosynthesis.". https://doi.org/10.1002/smll.202501780
  32. et al.. (2025). "Functional poly(ionic liquid) with unique zwitterionic structure as efficient catalyst for the conversion of ethylene carbonate to dimethyl carbonate.". https://doi.org/10.1002/smo.20240046
  33. et al.. (2025). "Adsorptive Separation, Interfacial Configuration, and Mechanism of Dimethyl Carbonate-Methanol Azeotrope onto α-Al2O3: Experimental and Molecular Simulations.". https://doi.org/10.1021/acsomega.4c10016
  34. et al.. (2025). "Synergistic Effects of Poly(ionic liquids)@MOF-808 Nanocomposites for Direct Conversion of Carbon Dioxide into Dimethyl Carbonate.". https://doi.org/10.1021/acs.langmuir.5c04812
  35. et al.. (2024). "Sustainable C-H Methylation Employing Dimethyl Carbonate.". https://doi.org/10.1021/acs.joc.4c01719
  36. Zhongwei Fu, Yunyun Zhong, Yuehong Yu et al.. (2018). "TiO2‑Doped CeO2 Nanorod Catalyst for Direct Conversion of CO2 and CH3OH to Dimethyl Carbonate: Catalytic Performance and Kinetic Study". ACS Omega. https://doi.org/10.1021/acsomega.7b01475
  37. Cui, Penglei, Wang, Xingxing, Zhang, Peng et al.. (2017). "Glycerol carbonate synthesis from glycerol and dimethyl carbonate using guanidine ionic liquids". Elsevier BV. https://doi.org/10.1016/j.cjche.2017.06.025
  38. Shi, Wei-Jie, Guo, Hao, Li, Wen-Juan et al.. (2015). "N-heterocyclic carbene catalyzed synthesis of dimethyl carbonate via transesterification of ethylene carbonate with methanol". Springer. https://doi.org/10.1016/j.jscs.2014.03.003
  39. Liu, Hongwei, Ke, Xuebin, Zheng, Zhanfeng et al.. (2014). "TiO2 nanofibers of different crystal phases for transesterification of alcohols with dimethyl carbonate". Elsevier. https://doi.org/10.1016/j.apcatb.2013.12.035
  40. Saka, Shiro, Ilham, Zul. (2012). "Optimization of supercritical dimethyl carbonate method for biodiesel production". Elsevier Ltd.. https://doi.org/10.1016/j.fuel.2012.02.066
  41. Mohamed A. Abdelaziz, Neil D. Danielson. 2026. "Green reversed-phase liquid chromatography of CoQ10 and vitamin E using dimethyl carbonate as the mobile phase modifier." Green Analytical Chemistry. DOI: 10.1016/j.greeac.2026.100380. [DOI ↗]
  42. Pietro Tundo. 2013. "Chemistry of Dimethyl Carbonate and Its Derivatives." Wiley & Sons, Incorporated, John.
  43. Hwang, In Chan. 2026. "Measurement of Flash Point for Binary Systems of {Dimethyl carbonate+ n-Nonane} and {Dimethyl carbonate+ n-Decane} at 101.3 kPa." Korean Journal of Hazardous Materials. DOI: 10.31333/kihm.2026.4.1.2. [DOI ↗]
  44. Hwang, In Chan. 2026. "Measurement of Flash Point for Binary Systems of {Dimethyl carbonate+ n-Nonane} and {Dimethyl carbonate+ n-Decane} at 101.3 kPa." Korean Journal of Hazardous Materials 14 (1): 7-12. https://doi.org/10.31333/kihm.2026.4.1.2. [DOI ↗]
  45. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate." DOI: 10.1021/acs.jced.7b00295.s001. [DOI ↗]
  46. "Dimethyl Carbonate Synthesis via Transesterification of Propylene Carbonate Using a TitaniumPraseodymium-Based Catalyst." DOI: 10.1021/acs.energyfuels.2c02235.s001. [DOI ↗]
  47. "Classical Chemical Dynamics Simulations of the Thermal Unimolecular Decomposition of Dimethyl Carbonate and Dimethyl Ether." DOI: 10.1021/acs.jpca.5c01811.s001. [DOI ↗]
  48. "Carboxylic Anhydride Synthesis from Benzyllglutamate and Dimethyl Carbonate." DOI: 10.1021/acs.orglett.8b03984.s001. [DOI ↗]
  49. "Depolymerization of Polyester Fibers with Dimethyl Carbonate-Aided Methanolysis." DOI: 10.1021/acsmaterialsau.3c00091.s001. [DOI ↗]
  50. "Electrochemically Generated Copper Carbonyl for Selective Dimethyl Carbonate Synthesis." DOI: 10.1021/acscatal.8b03682.s001. [DOI ↗]
  51. "Densities and Surface Tensions of Trimethylbenzene + Dimethyl Carbonate or + Diethyl Carbonate at 298.15 K and 313.15 K." DOI: 10.1021/je060137q.s001. [DOI ↗]
  52. Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. [DOI ↗]
  53. Anonymous. "Dimethyl Carbonate Synthesis via Transesterification of Propylene Carbonate Using a TitaniumPraseodymium-Based Catalyst.". https://doi.org/10.1021/acs.energyfuels.2c02235.s001. [DOI ↗]
  54. Anonymous. "Classical Chemical Dynamics Simulations of the Thermal Unimolecular Decomposition of Dimethyl Carbonate and Dimethyl Ether.". https://doi.org/10.1021/acs.jpca.5c01811.s001. [DOI ↗]
  55. Anonymous. "Carboxylic Anhydride Synthesis from Benzyllglutamate and Dimethyl Carbonate.". https://doi.org/10.1021/acs.orglett.8b03984.s001. [DOI ↗]
  56. et al. 2026. "Frustrated Lewis Pairs on Porous Ceria Nanorods Drive Low-Temperature Dimethyl Carbonate Hydrogenation to Methanol." DOI: 10.1021/acsnano.5c19425. [DOI ↗]
  57. et al. 2026. "Br-Mediated Pd Catalysis Promotes Intermediates Stabilization and Coupling for Anodic Electrosynthesis of Dimethyl Carbonate." DOI: 10.1002/anie.4274352. [DOI ↗]
  58. 2025. "Greener and Whiter Analytical Procedure for Theobromine and Caffeine Determination in Tea Using Dimethyl Carbonate as an Extraction Solvent and Mobile Phase Constituent in Reversed-Phase Liquid Chromatography." DOI: 10.1021/acsomega.4c11625. [DOI ↗]
  59. You Wang, Jiyun Ren, Qing Guo et al. 2025. "Spatially proximate In5 and In4+1···In4 on In2O3 enable efficient dimethyl carbonate synthesis from CO2 below 100 oC." Nano Research. DOI: 10.26599/NR.2025.94907553. [DOI ↗]
  60. et al. 2025. "Indirect methanol synthesis from CO<sub>2</sub> through high-efficient dimethyl carbonate hydrogenation as a bridge below 100°C." DOI: 10.1038/s41467-025-65623-0. [DOI ↗]
  61. et al. 2025. "Promoting Intermediate Stabilization and Coupling for Dimethyl Carbonate Electrosynthesis." DOI: 10.1002/smll.202501780. [DOI ↗]
  62. et al. 2025. "Adsorptive Separation, Interfacial Configuration, and Mechanism of Dimethyl Carbonate-Methanol Azeotrope onto α-Al<sub>2</sub>O<sub>3</sub>: Experimental and Molecular Simulations." DOI: 10.1021/acsomega.4c10016. [DOI ↗]
  63. Zhongwei Fu, Yunyun Zhong, Yuehong Yu et al. 2018. "TiO2‑Doped CeO2 Nanorod Catalyst for Direct Conversion of CO2 and CH3OH to Dimethyl Carbonate: Catalytic Performance and Kinetic Study." ACS Omega. DOI: 10.1021/acsomega.7b01475. [DOI ↗]
  64. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  65. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  66. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  67. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
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  71. PubMed PMID PubChem. (Metadata fetch failed.)
  72. et al. 2026. "Exploring Dimethyl Carbonate as a Green and Efficient Solvent for Highly Regioselective Iodination of Arylboronic Acids." DOI: 10.1021/acsomega.5c13454. [DOI ↗]
  73. et al. 2026. "Efficient Catalytic Ozonation of Dimethyl Carbonate on M‑Mn (M = Cr, Cu, Co)/ZSM‑5 Zeolites: Further Analysis of Reaction Mechanism." DOI: 10.1021/acsomega.6c02229. [DOI ↗]
  74. et al. 2025. "Functional poly(ionic liquid) with unique zwitterionic structure as efficient catalyst for the conversion of ethylene carbonate to dimethyl carbonate." DOI: 10.1002/smo.20240046. [DOI ↗]
  75. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  76. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  77. 2020. "Biaryl amide compounds as kinase inhibitors." [ChEMBL bioactivity primary lit]
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  79. 2017. "Biaryl amide compounds as kinase inhibitors." [ChEMBL bioactivity primary lit]
  80. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  81. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  82. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  83. Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
  84. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179.
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

Inserisci cosa vuoi preparare — genererò una SOP

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📚 Panoramica della letteratura scientifica — CAS 616-38-6MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 20 publications
🏆 CAS 616-38-6 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Oktawia Kalisz; Martina Catani; Szymon Bocian (2025) · ACS Omega
    Perché è importante: Recente (2025) · open access
    SCORE 11.19 Analitica Citations: 6 Open Access DOI ↗ PubMed ↗
  2. #2
    Zhongwei Fu, Yunyun Zhong, Yuehong Yu et al. (2018) · ACS Omega
    Perché è importante: 121 citations · open access
    SCORE 10.91 Meccanismo Citations: 121 Open Access DOI ↗
  3. #3
    et al. (2025) · Nature Communications
    Perché è importante: Recente (2025) · open access
    SCORE 10.46 Meccanismo Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2025) · Smart Molecules
    Perché è importante: Recente (2025) · open access
    SCORE 10.08 Meccanismo Citations: 2 Open Access DOI ↗ PubMed ↗
  5. #5
    You Wang, Jiyun Ren, Qing Guo et al. (2025) · Nano Research
    Perché è importante: Recente (2025) · open access
    SCORE 9.95 Meccanismo Citations: 4 Open Access DOI ↗
  6. #6
    et al. (2025) · Small
    Perché è importante: Recente (2025) · open access
    SCORE 8.86 Meccanismo Citations: 3 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · Angewandte Chemie International Edition
    Perché è importante: Recente (2026) · open access
    SCORE 8.65 Meccanismo Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · ACS Omega
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2025) · ACS Omega
    Perché è importante: Recente (2025) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · ACS Omega
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  11. #11
    Mohamed A. Abdelaziz, Neil D. Danielson (2026) · Green Analytical Chemistry
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Analitica Open Access DOI ↗
  12. #12
    et al. (2025) · Langmuir
    Perché è importante: Recente (2025)
    SCORE 5.6 Meccanismo DOI ↗ PubMed ↗
  13. #13
    et al. (2026) · Journal of Colloid and Interface Science
    Perché è importante: Recente (2026)
    SCORE 5.6 Meccanismo DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · ACS Nano
    Perché è importante: Recente (2026)
    SCORE 5.43 Meccanismo Citations: 2 DOI ↗ PubMed ↗
  15. #15
    Shi, Wei-Jie, Guo, Hao, Li, Wen-Juan et al. (2015) · Springer
    Perché è importante: Open access
    SCORE 5.35 Meccanismo Open Access DOI ↗
  16. #16
    Cui, Penglei, Wang, Xingxing, Zhang, Peng et al. (2017) · Elsevier BV
    Perché è importante: Open access
    SCORE 5.15 Meccanismo Open Access DOI ↗
  17. #17
    et al. (2024) · The Journal of Organic Chemistry
    Perché è importante: Recente (2024)
    SCORE 4.8 Farmacologia DOI ↗ PubMed ↗
  18. #18
    Rebecca Gibkes; Gert Desmet; Ken Broeckhoven (2026) · Journal of Chromatography A
    Perché è importante: Recente (2026)
    SCORE 4.8 Analitica DOI ↗ PubMed ↗
  19. #19
    Liu, Hongwei, Ke, Xuebin, Zheng, Zhanfeng et al. (2014) · Elsevier
    Perché è importante: Open access
    SCORE 4.25 Meccanismo Open Access DOI ↗
  20. #20
    Saka, Shiro, Ilham, Zul (2012) · Elsevier Ltd.
    Perché è importante: Open access
    SCORE 2.85 Meccanismo Open Access DOI ↗
🔬 HPLC — metodi e parametri — CAS 616-38-6MolGod_HPLCHUB_MAIN
📈 Gradiente HPLC — ottimizzatore (LSS) MODELLO

Gradiente basato su PubChem XLogP3 + LSS (Snyder et al. 2010, cap. 9).

  • Colonna: C18
  • Tampone: phosphate
  • Flusso: 1 mL/min
  • logP: 0.5 (PubChem XLogP3)
  • Ramp: 9% → 95% B, 10 min
  • Tempo totale di analisi: 23 min
t (min) %A %B flow (mL/min) Commento
0 91 9 1 avvio (equilibrio)
2 91 9 1 fine mantenimento iniziale
12 5 95 1 fine rampa LSS
17 5 95 1 lavaggio della colonna
18 91 9 1 ritorno a init
23 91 9 1 riequilibrazione
📚 Riferimenti scientifici (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/616-38-6

📐 Dimensioni della colonna — calcolatore van Deemter N=12,466

Formula: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions150 × 4.6 mm, 5 µm
Piatti teorici (N)12,466
N a u_opt12,500
HETP (attuale)12.032 µm
Min. HETP12 µm
Velocità lineare (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contropressione (ΔP)42.1 bar
Tempo di analisi (volume morto)2.49 min
📚 Riferimenti scientifici (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/616-38-6

🧪 Fase mobile — matrice di compatibilità MISCIBLE
Componente Nome UV cutoff (nm) P' Rivelatori
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampone Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Rivelatore: UV — compatibile con entrambi i solventi.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Guida completa al metodo HPLC Revisione paritaria

Scenari specifici per la molecola, risoluzione dei problemi e riferimenti bibliografici

Molecular Predictor

The predicted parameters for this molecule (CAS 616-38-6) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
2.45 min
Range: 1.72 – 3.19
confidence: low
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 5.551 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Un vero problema del chimico

First column connection — no leak

A C18 100×4.6 mm column straight out of the box. How to connect it without dismantling it and spilling ACN over the autosampler?

Come lo risolviamo

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Calcolatore interattivo

Deep Education

Comprendere la chimica della fase mobile

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika
Total/quarter

2. Kolumna — z guard vs bez

Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj
Main column lifetime2000 inj500 inj
Columns / quarter
Guards / quarter
Downtime wymiany (h)
Total/quarter

3. Method development — SOP vs scratch

Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)

4. Fast gradient (high-throughput) — ROI

Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift
Shifts potrzebnych
Koszt pracy
Savings
Total annual savings:

Domande frequenti

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=90.08, CAS 616-38-6) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

Gradient Problem From The Lab

Core-shell vs fully porous — kiedy warto?

Pracujesz na analitycznym Agilent 1100 (max 400 bar). Czy zamiana na 2.7 μm core-shell da rzeczywisty benefit?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

Slope (Δ%B/min)
Gradient volume (mL)
Dwell vol estimate (mL)
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Domande frequenti

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla dimethyl carbonate (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Column Choice Dilemma

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Domande frequenti

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=90.08 (CAS 616-38-6) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

Koszt solwentu per batch — optymalizacja

Release testing 50 batches/month × 23 min × 1 mL/min = 29 L ACN/m. Price 115 PLN/L = 3300 PLN/m. How to cut it by 30% without compromise?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 1.0 mL/min
Temperatura 30°C 25°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) DAD 210/254 nm
Runtime 23 min 30 min 25 min
Rs (typ.) 2.3 ≥ 2.0 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Domande frequenti

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla dimethyl carbonate (CAS 616-38-6) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analisi forense — storie reali di fallimenti Lezioni apprese

Veri incidenti di chimici — cosa è successo, cosa ha aiutato, cosa evitare.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Cosa è successo:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Cosa è successo:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 616-38-6). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Sec-butyl acetate
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Triacetin
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Vinyl acetate
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📄 Certificati di Analisi (CoA) CAS 616-38-6 nessuno MolGod_COA_2

Nessun certificato per questo prodotto nel database.

📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
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Bibliografia (estesa) (6)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN Pietro Tundo. 2013. "Chemistry of Dimethyl Carbonate and Its Derivatives." Wiley & Sons, Incorporated, John. link [consultato: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Hwang, In Chan. 2026. "Measurement of Flash Point for Binary Systems of {Dimethyl carbonate+ n-Nonane} and {Dimethyl carbonate+ n-Decane} at 101.3 kPa." Korean Journal of Hazardous Materials 14 (1): 7-12. https://doi.org/10.31333/kihm.2026.4.1.2. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Dimethyl Carbonate Synthesis via Transesterification of Propylene Carbonate Using a TitaniumPraseodymium-Based Catalyst.". https://doi.org/10.1021/acs.energyfuels.2c02235.s001. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Classical Chemical Dynamics Simulations of the Thermal Unimolecular Decomposition of Dimethyl Carbonate and Dimethyl Ether.". https://doi.org/10.1021/acs.jpca.5c01811.s001. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Carboxylic Anhydride Synthesis from Benzyllglutamate and Dimethyl Carbonate.". https://doi.org/10.1021/acs.orglett.8b03984.s001. link [consultato: 2026-09-23] CC0 (metadata)
Dati da PubChemFonte: PubChem (NIH) · ChEMBL
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 121 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 616-38-6.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. n.d. NIST Chemistry WebBook: CAS 616-38-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=616-38-6.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 616-38-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 616-38-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=616-38-6.

📐 Standard / Linee guida

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
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📖 Libri

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📄 Articoli scientifici (peer-reviewed)

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