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Ethylene Carbonate — label CAS 96-49-1

Ethylene Carbonate

EC

CAS 96-49-1 EC 202-510-3 C3H4O3 Ester
MolGod_SDSCARD_1
REACH 2020/878
v1 · 23.09.2026

Specification

Product NameEthylene Carbonate
Other NamesEC
CAS No.96-49-1
EINECS No.202-510-3
MFC3H4O3
Molecular weight88.06
Purity99.50%
AppearanceColorless transparent liquid
Density1.321 g/mL at 20 °C
Melting point36-38°C
Boiling point248°C
Flashing point143 °C

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

Packaging and shipping

Drum200 kg
IBC Drum1000 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Ethylene Carbonate
Ethylene Carbonate
Ethylene Carbonate

Ethylene Carbonate (EC, CAS 96-49-1) is a high-purity polar solvent with excellent stability, high dielectric constant, and good solubility. It is a colorless transparent substance that exists as crystals at room temperature and turns into liquid when heated. With molecular formula C₃H₄O₃ and molecular weight 88.06, it shows strong compatibility with other carbonate solvents. Our EC is mainly supplied as battery grade with strict quality control, low moisture and impurity content, and stable performance. It is widely used in lithium-ion battery electrolytes, chemical synthesis, and polymer production. As a key raw material in the new energy industry, it ensures high safety and stable performance in various applications.

Ethylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable qualityEthylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable qualityEthylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable quality

Ethylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable quality

Product Description

Ethylene Carbonate (EC, CAS 96-49-1) is an important high-purity organic solvent widely used in the lithium-ion battery industry.

 It has a high dielectric constant, good chemical stability, and strong solubility, making it an essential component in battery electrolytes. 

It appears as a colorless transparent crystal at room temperature and melts into liquid at low heating temperatures. Our EC is produced as battery grade with purity over 99.90%, strict control of moisture, metal ions, and other impurities,

 ensuring stable and consistent quality for industrial use.

EC is mainly used in lithium-ion battery electrolytes, usually mixed with solvents such as DMC, EMC, and DEC to improve ionic conductivity, form stable SEI films, and enhance battery safety, cycle life, and low-temperature performance.

 It is also applied in chemical synthesis, polymer manufacturing, and textile processing as a mild and efficient solvent. In usage, EC is melted and blended evenly with other solvents under dry and sealed conditions to avoid moisture absorption.

 It is widely applied in consumer electronics, new energy vehicles, and energy storage systems. With high safety and stable performance, EC has become an indispensable basic material in modern energy and chemical industries.

Ethylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable quality

Ethylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable quality

Delivery&Payment method

Ethylene Carbonate (EC) Multi-functional Solution | Covers battery electrolytes, solvents and chemical synthesis | Stable supply & reliable quality

Frequently asked

In what packaging is Ethylene Carbonate shipped?

Standard formats are Drum (200 kg), IBC Drum (1000 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 Ethylene 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 99.50%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Ethylene Carbonate

Ethylene carbonate: two buyers, one drum

Ethylene carbonate (CAS 96-49-1) serves battery formulators who read water and metals, and synthesis users who read assay…

Article

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🧬 3D Molecule Visualizer
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3D model Ethylene carbonate, CAS 96-49-1, molecular formula C3H4O3, molar mass 88.06 g/mol

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

📊 Physicochemical data — CAS 96-49-1MolGod_PROPHUB_MAIN
📊 Physicochemical properties

Quick Reference

Formula: C3H4O3
MW: 88.06 g/mol
CAS: 96-49-1
🔬 Advanced Properties

Chemical Identifiers

SMILES: C1COC(=O)O1

Last updated: 2026-09-21

Chemical Overview: Ethylene carbonateMolGod_OVERVIEW_1
Molecular formulaC3H4O3[1]
Molecular weight88.06 g/mol[1]
Melting point36.4 °C[1][2]
Boiling point248 °C[1]
LogP (lipophilicity)0.3[1]
IUPAC name1,3-dioxolan-2-one[1]
SMILESC1COC(=O)O1[1]
InChIKeyKMTRUDSVKNLOMY-UHFFFAOYSA-N[1]

Synonyms: Ethylene carbonate · 1,3-DIOXOLAN-2-ONE · 96-49-1 · Glycol carbonate · Ethylene glycol carbonate

Data sources: PubChem (NLM/NIH)
Last updated: 2026-09-21

📚 Scientific references (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecular formula · Molecular weight · Melting point · Boiling point · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Melting point

SCIENTIFIC RESEARCH

[1]Europe PMC2025
Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one.
et al.. (2025). "Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one.". https://doi.org/10.
Go to full study ↗
[2]PubMed2025
On the use of ethylene carbonate as a green solvent in mobile phases.
Berthod A, Armstrong DW. (2025). "On the use of ethylene carbonate as a green solvent in mobile phases.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2025.466259
Go to full study ↗
[3]PubMed2023
Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).
Radan K, Forero-Saboya J, Ponrouch A et al.. (2023). "Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).". IUCrData. https://doi.org/10.1107/S2414314623000627
Go to full study ↗
[4]Europe PMC2023
Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).
et al.. (2023). "Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).". https://doi.org/10.1107/s2414314623000627
Go to full study ↗
[5]PubMed2022
Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.
Eilmes A, Kubisiak P, Wróbel P. (2022). "Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.". International journal of molecular
Go to full study ↗
[6]PubMed2022
Aggregation induced spectral splitting and Fermi resonance of Ethylene Carbonate in binary mixture.
Wang Z, Yu K, Zhao Y et al.. (2022). "Aggregation induced spectral splitting and Fermi resonance of Ethylene Carbonate in binary mixture.". Spectrochimica acta. Part A, Molecular and biomolecular spec
Go to full study ↗
[7]Europe PMC2017
Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one.
(2017). "Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one.". https://doi.org/10.1107/s2056989017009318
Go to full study ↗
[8]Doaj2017
Crystal structure of (−)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one
Keyla F. Morales-Rivera, Dalice M. Piñero Cruz, Jose A. Prieto. (2017). "Crystal structure of (−)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one". Acta Crystallographica Sect
Go to full study ↗
📚 Scientific references (Chicago Author-Date) 15 refs · 4 baz

MOLECULE Per-CAS bibliography (live from 13+ databases)

Sources: db:Europe PMC (4) · db:pubmed (5) · db:doaj (1) · db:crossref (5)

  1. db:Europe PMC et al.. (2025). "Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one.". https://doi.org/10.1021/acs.orglett.5c00556 →
  2. db:pubmed Berthod A, Armstrong DW. (2025). "On the use of ethylene carbonate as a green solvent in mobile phases.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2025.466259 →
  3. db:pubmed Radan K, Forero-Saboya J, Ponrouch A et al.. (2023). "Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).". IUCrData. https://doi.org/10.1107/S2414314623000627 →
  4. db:pubmed Eilmes A, Kubisiak P, Wróbel P. (2022). "Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.". International journal of molecular sciences. https://doi.org/10.3390/ijms232415590 →
  5. db:pubmed Wang Z, Yu K, Zhao Y et al.. (2022). "Aggregation induced spectral splitting and Fermi resonance of Ethylene Carbonate in binary mixture.". Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. https://doi.org/10.1016/j.saa.2022.121593 →
  6. db:Europe PMC (2017). "Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one.". https://doi.org/10.1107/s2056989017009318 →
  7. db:doaj Algirdas Šačkus, Gytė Vilkauskaitė, Wolfgang Holzer. (2012). "4-{[(1-Phenyl-1H-pyrazol-3-yl)oxy]methyl}-1,3-dioxolan-2-one". Molbank. https://doi.org/10.3390/M786 →
  8. db:Europe PMC et al.. (2010). "FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one.". https://doi.org/10.1016/j.saa.2010.04.016 →
  9. db:crossref Ch. Wohlfarth. (2008). "Viscosity of 1,3-dioxolan-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_64 →
  10. db:crossref Wei HE, Huaizhong PAN, Xianli CHEN et al.. (2006). "SYNTHESIS OF 4-BENZYLOXYMETHYL-1,3-DIOXOLAN-2-ONE AND ITS POLYMERS". Acta Polymerica Sinica. https://doi.org/10.3724/sp.j.1105.2006.00479 →
  11. db:pubmed Swist M, Wilamowski J, Zuba D et al.. (2005). "Determination of synthesis route of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P) based on impurity profiles of MDMA.". Forensic science international. https://doi.org/10.1016/j.forsciint.2004.06.016 →
  12. db:Europe PMC et al.. (2004). "Synthesis of primary amines by the electrophilic amination of Grignard reagents with 1,3-dioxolan-2-one O-sulfonyloxime.". https://doi.org/10.1021/ol0479951 →
  13. db:crossref Michael J. Blandamer, John Burgess, Stephen J. Hamshere et al.. (1979). "Kinetics of substitution reactions of transition metal complexes in 1,3-dioxolan-2-one + water and 4-methyl-1,3-dioxolan-2-one + water solvent mixtures". Transition Metal Chemistry. https://doi.org/10.1007/bf00618829 →
  14. db:crossref (0). "Synthesis of Benzoisochromene Derivatives via CH Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one". https://doi.org/10.1021/acs.orglett.5c00556.s001 →
  15. db:crossref (0). "Synthesis of Degradable Homopolymer, Gradient and Block Copolymers, and Self-Assembly via RAFT Polymerization of 4,4-Dimethyl-2-methylene-1,3-dioxolan-5-one". https://doi.org/10.1021/acs.macromol.4c01638.s001 →
Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO register). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry CalculatorMolGod_STOICH_1
🧪 Chemical DataMolGod_CHEMDATA_1
CAS Number
96-49-1
Molecular formula
C3H4O3
Molar mass
88.06 g/mol
IUPAC name (EN)
1,3-dioxolan-2-one
SMILES
C1COC(=O)O1
InChIKey
KMTRUDSVKNLOMY-UHFFFAOYSA-N
📚 Scientific literature (6 articles)MolGod_LITSCI_1
Radan K, Forero-Saboya J, Ponrouch A et al. · (2023) · IUCrData
Filter:
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📡 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. topnienia
36.9
Density
1.322

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

🔍 External identifiersMolGod_EXTID_1
1 of 16 ID systems6%
DatabaseIdentifierActions
CAS Registry Number96-49-1Open →

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

Dalsza literatura

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

Extended Bibliography (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Esteban, Jesús, Ladero, Miguel, García-Ochoa, Félix. 2015. "Liquid–liquid equilibria for the systems ethylene carbonate + ethylene glycol + glycerol; ethylene carbonate + glycerol carbonate + glycerol and ethylene carbonate + ethylene glycol + glycerol carbonate + glycerol at catalytic reacting temperatures." Chemical Engineering Research and Design 94: 440-448. https://doi.org/10.1016/j.cherd.2014.08.024. link [accessed: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study.". https://doi.org/10.1021/acs.jpcb.0c10622.s001. link [accessed: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Not All Fluorination Is the Same: Unique Effects of Fluorine Functionalization of Ethylene Carbonate for Tuning Solid-Electrolyte Interphase in Li Metal Batteries.". https://doi.org/10.1021/acs.langmuir.0c01652.s001. link [accessed: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "StructureProperty Relationships of Poly(ethylene carbonate) and Poly(propylene carbonate).". https://doi.org/10.1021/acsomega.7b00964.s001. link [accessed: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.". https://doi.org/10.1021/acs.jpcb.5b09561.s001. link [accessed: 2026-09-23] CC0 (metadata)
📡 Spectroscopy — CAS 96-49-1MolGod_SPECHUB_MAIN
📊 Spectroscopic spectra databases — inline data 9 sources MolGod_SPECDB_2

Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
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— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
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📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
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📚 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
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📚 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

Reference source — no public API. Open in an external database:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
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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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📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
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📚 DOAJ — doaj.org

Data is fetched once (JCAMP-DX parser) and stored in the plugin's local database. No duplicate downloads, no NIST queries on subsequent openings. Licences respected (only a deep link plus our own visualisation is published).

🔬 Interactive spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

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Structural propertiesMolGod_STRUCT3D_1

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❓ Frequently asked questions (3)MolGod_FAQ_1
What is 96-49-1?
96-49-1 (CAS 96-49-1) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Helpful?
What is the CAS number of 96-49-1?
The CAS number for 96-49-1 is 96-49-1. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Helpful?
How should 96-49-1 be stored?
96-49-1 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.
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Download structure filesMolGod_STRDL_1

Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.

Source: PubChem, National Library of Medicine (NIH). CID: 7303

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the Ethylene carbonate concentration in any unit — the rest will be calculated automatically.

MW: 88.06 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)
ConversionFormulaAccuracySource
% (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)
📚 Bibliography (8 authoritative sources)
  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
Similar molecular structuresMolGod_SIMSTR_1

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🧪 Solution Preparation Wizard WIZARD MolGod_PREP_1
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Calculations per: IUPAC Gold Book ↗, Merck ↗

Computational chemistryMolGod_COMPCHEM_1

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🛡️ Safety — CAS 96-49-1MolGod_SAFEHUB_MAIN
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Warning
GHS07 — Irritant / harmful
GHS07 Irritant / harmful
GHS08 — Health hazard
GHS08 Health hazard

🚨 Hazard statements (H)

  • H302 — Harmful if swallowed
  • H315 — Causes skin irritation
  • H319 — Causes serious eye irritation
  • H373 — May cause damage to organs through prolonged or repeated exposure

🛡 Precautionary statements (P)

  • P260 — Do not breathe dust/fume/gas/mist/vapours/spray

⚠ Classification based on a consensus of sources (PubChem / supplier notifications) — not verified against the harmonised classification in Annex VI (CLP). The scope of hazards may be broader than the official classification; verify against the supplier's current safety data sheet before use.

Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 96-49-1 · 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, Regulations
  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

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
  • x̄ = Σxᵢ / n — arithmetic mean
  • s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
  • s = √s² — standard deviation
  • RSD% = (s / x̄) × 100% — relative standard deviation
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs' test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Buffer Recipe Calculator UNIQUE
References: pKa values from Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)
Pharmacological Status

Prekliniczny

Phase I
Phase II
Phase III
Approved

Preclinical — no human study data.

ChEMBL CHEMBL3181803 ↗

Extended Bibliography (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Esteban, Jesús, Ladero, Miguel, García-Ochoa, Félix. 2015. "Liquid–liquid equilibria for the systems ethylene carbonate + ethylene glycol + glycerol; ethylene carbonate + glycerol carbonate + glycerol and ethylene carbonate + ethylene glycol + glycerol carbonate + glycerol at catalytic reacting temperatures." Chemical Engineering Research and Design 94: 440-448. https://doi.org/10.1016/j.cherd.2014.08.024. link [accessed: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study.". https://doi.org/10.1021/acs.jpcb.0c10622.s001. link [accessed: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Not All Fluorination Is the Same: Unique Effects of Fluorine Functionalization of Ethylene Carbonate for Tuning Solid-Electrolyte Interphase in Li Metal Batteries.". https://doi.org/10.1021/acs.langmuir.0c01652.s001. link [accessed: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "StructureProperty Relationships of Poly(ethylene carbonate) and Poly(propylene carbonate).". https://doi.org/10.1021/acsomega.7b00964.s001. link [accessed: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.". https://doi.org/10.1021/acs.jpcb.5b09561.s001. link [accessed: 2026-09-23] CC0 (metadata)
📅 Project Planner — Lab Experiment Manager NEW

Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.

🧪 Solubility and solvent compatibility MolGod_SOLUB_1
Molecule
Ethylene carbonate
Formula
C3H4O3
logP (XLogP3)
0.30
Mass (g/mol)
88.06
Polarity
Moderate

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

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..

Solvent Compat. Ra Visual GC-MS HPLC Applications References
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
Acetone——brak 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
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak 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
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Scientific references for solvents (Chicago Author-Date) — click to expand

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
Solubility theory (applied in compatibility prediction):
  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 — HSP triplet (dD, dP, dH) + Ra formula.
  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 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 96-49-1 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Check reaction compatibility MolGod_RXNCOMP_1
2 0 0
Health: 2/4
Flammability: 0/4
Reactivity: 0/4
Per NFPA 704 / calculated from H-codes

Check whether Ethylene carbonate is compatible with another reagent

📦 Storage compatibility matrix
Acids Bases Oxidizers Flammable Toxic Gazy
Acids ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxidizers ✗ ⚠ ✓ ✗ ⚠ ✗
Flammable ✗ ⚠ ✗ ✓ ⚠ ✗
Toxic ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Can be stored together · ⚠ Caution · ✗ Do NOT store together · OSHA Chemical Segregation ↗

Compatibility data from: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratory calculators (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarity (M=n/V)
pH Buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Mass → Moles
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3
📋 Laboratory protocol generator MolGod_PROTOCOL_1

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label generator (QR) MolGod_LABEL_1
Ethylene Carbonate• 1,3-dioxolan-2-one / Glycol carbonate• IUPAC: 1,3-dioxolan-2-one• CAS: 96-49-1• Formula: C3H4O3• Mass: 88.06 g/molWARNINGGHS HAZARD STATEMENTS:(supplier self-classification — non-binding)H302 H319 H373P260FOR LABORATORY USE ONLY!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-likeness radar chart (Lipinski Ro5 / Veber). Green zone = compliance with criteria.

Predictive data — properties calculated in silico (SMILES/RDKit). These do not replace clinical studies. Do not use for drug evaluation without experimental verification.

MW88.1LogP0.3HBD0HBA3RotB0TPSA35.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=88)✗ REOS (MW=88)✓ Lead-like Ro3
PropertyValueRating
Absorption (GI)high✓
BBB permeabilityyes (crosses)
Bioavailability (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS alerts0✓
Brenk alerts0✓
pKa (pH 7.4)4.5 (predicted)
hERG (cardiotox.)✓ no
P-gp substrate—
Ames mutagenicity✓ no
DILI (hepatotox.)—
LogS (aq. solub.)—
Sources (ADMET methodology)
  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.. (2025). "Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one.". https://doi.org/10.1021/acs.orglett.5c00556
  22. Berthod A, Armstrong DW. (2025). "On the use of ethylene carbonate as a green solvent in mobile phases.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2025.466259
  23. Radan K, Forero-Saboya J, Ponrouch A et al.. (2023). "Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).". IUCrData. https://doi.org/10.1107/S2414314623000627
  24. Eilmes A, Kubisiak P, Wróbel P. (2022). "Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.". International journal of molecular sciences. https://doi.org/10.3390/ijms232415590
  25. Wang Z, Yu K, Zhao Y et al.. (2022). "Aggregation induced spectral splitting and Fermi resonance of Ethylene Carbonate in binary mixture.". Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. https://doi.org/10.1016/j.saa.2022.121593
  26. (2017). "Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one.". https://doi.org/10.1107/s2056989017009318
  27. Algirdas Šačkus, Gytė Vilkauskaitė, Wolfgang Holzer. (2012). "4-{[(1-Phenyl-1H-pyrazol-3-yl)oxy]methyl}-1,3-dioxolan-2-one". Molbank. https://doi.org/10.3390/M786
  28. et al.. (2010). "FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one.". https://doi.org/10.1016/j.saa.2010.04.016
  29. Ch. Wohlfarth. (2008). "Viscosity of 1,3-dioxolan-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_64
  30. Wei HE, Huaizhong PAN, Xianli CHEN et al.. (2006). "SYNTHESIS OF 4-BENZYLOXYMETHYL-1,3-DIOXOLAN-2-ONE AND ITS POLYMERS". Acta Polymerica Sinica. https://doi.org/10.3724/sp.j.1105.2006.00479
  31. Swist M, Wilamowski J, Zuba D et al.. (2005). "Determination of synthesis route of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P) based on impurity profiles of MDMA.". Forensic science international. https://doi.org/10.1016/j.forsciint.2004.06.016
  32. et al.. (2004). "Synthesis of primary amines by the electrophilic amination of Grignard reagents with 1,3-dioxolan-2-one O-sulfonyloxime.". https://doi.org/10.1021/ol0479951
  33. Michael J. Blandamer, John Burgess, Stephen J. Hamshere et al.. (1979). "Kinetics of substitution reactions of transition metal complexes in 1,3-dioxolan-2-one + water and 4-methyl-1,3-dioxolan-2-one + water solvent mixtures". Transition Metal Chemistry. https://doi.org/10.1007/bf00618829
  34. (0). "Synthesis of Benzoisochromene Derivatives via CH Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one". https://doi.org/10.1021/acs.orglett.5c00556.s001
  35. (0). "Synthesis of Degradable Homopolymer, Gradient and Block Copolymers, and Self-Assembly via RAFT Polymerization of 4,4-Dimethyl-2-methylene-1,3-dioxolan-5-one". https://doi.org/10.1021/acs.macromol.4c01638.s001
  36. Esteban, Jesús; Ladero, Miguel; García-Ochoa, Félix. 2015. "Liquid–liquid equilibria for the systems ethylene carbonate + ethylene glycol + glycerol; ethylene carbonate + glycerol carbonate + glycerol and ethylene carbonate + ethylene glycol + glycerol carbonate + glycerol at catalytic reacting temperatures." Chemical Engineering Research and Design. DOI: 10.1016/j.cherd.2014.08.024. [DOI ↗]
  37. Esteban, Jesús, Ladero, Miguel, García-Ochoa, Félix. 2015. "Liquid–liquid equilibria for the systems ethylene carbonate + ethylene glycol + glycerol; ethylene carbonate + glycerol carbonate + glycerol and ethylene carbonate + ethylene glycol + glycerol carbonate + glycerol at catalytic reacting temperatures." Chemical Engineering Research and Design 94: 440-448. https://doi.org/10.1016/j.cherd.2014.08.024. [DOI ↗]
  38. "MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study." DOI: 10.1021/acs.jpcb.0c10622.s001. [DOI ↗]
  39. "StructureProperty Relationships of Poly(ethylene carbonate) and Poly(propylene carbonate)." DOI: 10.1021/acsomega.7b00964.s001. [DOI ↗]
  40. "Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations." DOI: 10.1021/acs.jpcb.5b09561.s001. [DOI ↗]
  41. "Unveiling Reaction Pathways of Ethylene Carbonate and Vinylene Carbonate in Li-Ion Batteries." DOI: 10.1021/acs.jpcc.4c00927.s001. [DOI ↗]
  42. "Vapor Pressures and Thermophysical Properties of Ethylene Carbonate, Propylene Carbonate, Valerolactone, and Butyrolactone." DOI: 10.1021/acs.jced.7b00578.s001. [DOI ↗]
  43. "Measurement and Correlation of Binary Systems Containing 1,2-Dichloroethylene Carbonate, Fluoroethylene Carbonate, and Ethylene Carbonate at 0.4 kPa." DOI: 10.1021/acs.jced.5c00530.s001. [DOI ↗]
  44. "Temperature-Resolved Crystal Structure of Ethylene Carbonate." DOI: 10.1021/acs.jpcc.4c08421.s001. [DOI ↗]
  45. Anonymous. "MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study.". https://doi.org/10.1021/acs.jpcb.0c10622.s001. [DOI ↗]
  46. Anonymous. "Not All Fluorination Is the Same: Unique Effects of Fluorine Functionalization of Ethylene Carbonate for Tuning Solid-Electrolyte Interphase in Li Metal Batteries.". https://doi.org/10.1021/acs.langmuir.0c01652.s001. [DOI ↗]
  47. Anonymous. "StructureProperty Relationships of Poly(ethylene carbonate) and Poly(propylene carbonate).". https://doi.org/10.1021/acsomega.7b00964.s001. [DOI ↗]
  48. Anonymous. "Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.". https://doi.org/10.1021/acs.jpcb.5b09561.s001. [DOI ↗]
  49. 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 ↗]
  50. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  51. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  52. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  53. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  54. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  55. Ch. Wohlfarth. 2008. "Viscosity of 1,3-dioxolan-2-one." Landolt-Börnstein - Group IV Physical Chemistry. DOI: 10.1007/978-3-540-75486-2_64. [DOI ↗]
  56. Michael J. Blandamer, John Burgess, Stephen J. Hamshere et al. 1979. "Kinetics of substitution reactions of transition metal complexes in 1,3-dioxolan-2-one + water and 4-methyl-1,3-dioxolan-2-one + water solvent mixtures." Transition Metal Chemistry. DOI: 10.1007/bf00618829. [DOI ↗]
  57. et al. 2025. "Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one." DOI: 10.1021/acs.orglett.5c00556. [DOI ↗]
  58. Keyla F. Morales-Rivera, Dalice M. Piñero Cruz, Jose A. Prieto. 2017. "Crystal structure of (−)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one." Acta Crystallographica Section E: Crystallographic Communications. DOI: 10.1107/S2056989017009318. [DOI ↗]
  59. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  60. et al. 2010. "FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one." DOI: 10.1016/j.saa.2010.04.016. [DOI ↗]
  61. Wei HE, Huaizhong PAN, Xianli CHEN et al. 2006. "SYNTHESIS OF 4-BENZYLOXYMETHYL-1,3-DIOXOLAN-2-ONE AND ITS POLYMERS." Acta Polymerica Sinica. DOI: 10.3724/sp.j.1105.2006.00479. [DOI ↗]
  62. et al. 2004. "Synthesis of primary amines by the electrophilic amination of Grignard reagents with 1,3-dioxolan-2-one O-sulfonyloxime." DOI: 10.1021/ol0479951. [DOI ↗]
  63. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  64. 2018. "Spiro-thiazolones." [ChEMBL bioactivity primary lit]
  65. 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.
  66. 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 ↗]
  67. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  68. 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 ↗]
  69. 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. ↗
🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

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📚 Scientific literature overview — CAS 96-49-1MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 14 publications
🏆 CAS 96-49-1 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Radan K, Forero-Saboya J, Ponrouch A et al. (2023) · IUCrData
    Why it matters: Recent (2023) · open access
    SCORE 9.18 Mechanism Citations: 2 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · Organic Letters
    Why it matters: Recent (2025)
    SCORE 8.57 Mechanism Citations: 17 DOI ↗ PubMed ↗
  3. #3
    Eilmes A, Kubisiak P, Wróbel P (2022) · International journal of molecular sciences
    Why it matters: Open access
    SCORE 6.65 Mechanism Open Access DOI ↗ PubMed ↗
  4. #4
    Keyla F. Morales-Rivera; Dalice M. Piñero Cruz; Jose A. Prieto (2017) · Acta Crystallographica Section E Crystallographic Communications
    Why it matters: Open access
    SCORE 5.95 Mechanism Open Access DOI ↗ PubMed ↗
  5. #5
    Algirdas Šačkus, Gytė Vilkauskaitė, Wolfgang Holzer (2012) · Molbank
    Why it matters: Open access
    SCORE 5.08 Mechanism Citations: 2 Open Access DOI ↗
  6. #6
    et al. (2004) · Organic Letters
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.89 Mechanism Citations: 22 DOI ↗ PubMed ↗
  7. #7
    Berthod A, Armstrong DW (2025) · Journal of chromatography. A
    Why it matters: Recent (2025)
    SCORE 4 Mechanism DOI ↗ PubMed ↗
  8. #8
    Swist M, Wilamowski J, Zuba D et al. (2005) · Forensic science international
    Why it matters: Open access
    SCORE 3.85 Mechanism Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2010) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.84 Mechanism Citations: 18 DOI ↗ PubMed ↗
  10. #10
    Wang Z, Yu K, Zhao Y et al. (2022) · Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.6 Mechanism DOI ↗ PubMed ↗
  11. #11
    Wei HE, Huaizhong PAN, Xianli CHEN et al. (2006) · Acta Polymerica Sinica
    Why it matters: Open access
    SCORE 3.05 Mechanism Open Access DOI ↗
  12. #12
    Michael J. Blandamer, John Burgess, Stephen J. Hamshere et al. (1979) · Transition Metal Chemistry
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.9 Mechanism Citations: 4 DOI ↗
  13. #13
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0.8 Mechanism DOI ↗
  14. #14
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0.8 Mechanism DOI ↗
🔬 HPLC — methods & parameters — CAS 96-49-1MolGod_HPLCHUB_MAIN
📈 HPLC gradient — optimizer (LSS) TEMPLATE

Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Column: C18
  • Buffer: phosphate
  • Flow: 1 mL/min
  • logP: 0.3 (PubChem XLogP3)
  • Ramp: 7% → 95% B, 10 min
  • Total analysis time: 23 min
t (min) %A %B flow (mL/min) Comment
0 93 7 1 start (equilibrium)
2 93 7 1 end of initial hold
12 5 95 1 end of LSS ramp
17 5 95 1 column wash
18 93 7 1 return to init
23 93 7 1 re-equilibration
📚 Scientific references (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/96-49-1

📐 Column dimensions — van Deemter calculator 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
Theoretical plates (N)12,466
N at u_opt12,500
HETP (current)12.032 µm
Min. HETP12 µm
Linear velocity (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Back pressure (ΔP)42.1 bar
Analysis time (dead volume)2.49 min
📚 Scientific references (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/96-49-1

🧪 Mobile phase — compatibility matrix MISCIBLE
Component Name UV cutoff (nm) P' Detectors
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Buffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — compatible with both solvents.

📚 Scientific references (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=...

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

Molecular Predictor

Predicted parameters for this molecule (CAS 96-49-1) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
1.95 min
Range: 1.37 – 2.54
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
= 5.678 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.

Real Chemist Problem

48 godzin stracone na niewidoczne piki

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

How We Solve This

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

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One-click add to cart

Interactive Calculator

Deep Education

Understanding Mobile Phase Chemistry

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: —

Frequently Asked Questions

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

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

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=88.06, CAS 96-49-1) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Gradient Problem From The Lab

MS/MS for trace impurities

You need an LOQ of 0.01%. UV cannot manage it. Triple quad — which MRM transitions to choose without an impurity standard?

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.

Frequently Asked Questions

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

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 1,3-dioxolan-2-one (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

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

Source: Snyder Seminar

Column Choice Dilemma

48 godzin stracone na niewidoczne piki

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.
Lesson learned (Anna K., studentka 2. rok, PW, 2024-11-15):
ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

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

Frequently Asked Questions

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

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=88.06 (CAS 96-49-1) use a standard C18 100 Å column.

Source: Phenomenex Guide

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

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

Data integrity — ALCOA+ w Empower

MHRA audit in 3 weeks. Empower history must show a complete audit trail. What to check in 150 sequences from 2026-Q1?

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

Frequently Asked Questions

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 1,3-dioxolan-2-one (CAS 96-49-1) 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

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

Prep Mistakes That Ruined The Run

Why does my chromatogram look like a cardiogram?

The baseline jumps ±10 mAU, you see peaks but also „humps" between them. Integration is impossible.

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

Forensic Fix — real failure stories Lessons learned

Real chemists' mishaps — what happened, what helped, what to avoid.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
What happened:

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

💡 Lekcja:

ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
What happened:

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

💡 Lekcja:

Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Ask about this method

Hi — I'm trained on all scenarios, FAQ, and literature for this method. Ask me anything.

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Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

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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 96-49-1). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Butyl acrylate (BA)
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Dioctyl phthalate (DOP)
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Dipropylene glycol monomethyl ether acetate (DPMA)
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📄 Certificates of Analysis (CoA) CAS 96-49-1 none MolGod_COA_2

No certificates for this product in the database.

📚 Scientific references (Chicago Author-Date) — click to expand

Batch management and laboratory certification standards — 13 independent sources (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
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 Patents (public metadata) no data MolGod_PATENT_2

No public patent metadata was found for this substance in Crossref / OpenAlex at this time. Data will be updated automatically after the next cache refresh (24h).

📚 References (Chicago Author-Date) — click to expand
  1. et al.. (2025). "Synthesis of Benzoisochromene Derivatives via C-H Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one.". https://doi.org/10.1021/acs.orglett.5c00556
  2. Berthod A, Armstrong DW. (2025). "On the use of ethylene carbonate as a green solvent in mobile phases.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2025.466259
  3. Radan K, Forero-Saboya J, Ponrouch A et al.. (2023). "Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).". IUCrData. https://doi.org/10.1107/S2414314623000627
  4. Eilmes A, Kubisiak P, Wróbel P. (2022). "Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.". International journal of molecular sciences. https://doi.org/10.3390/ijms232415590
  5. Wang Z, Yu K, Zhao Y et al.. (2022). "Aggregation induced spectral splitting and Fermi resonance of Ethylene Carbonate in binary mixture.". Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. https://doi.org/10.1016/j.saa.2022.121593
  6. (2017). "Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one.". https://doi.org/10.1107/s2056989017009318
  7. Algirdas Šačkus, Gytė Vilkauskaitė, Wolfgang Holzer. (2012). "4-{[(1-Phenyl-1H-pyrazol-3-yl)oxy]methyl}-1,3-dioxolan-2-one". Molbank. https://doi.org/10.3390/M786
  8. et al.. (2010). "FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one.". https://doi.org/10.1016/j.saa.2010.04.016
  9. Ch. Wohlfarth. (2008). "Viscosity of 1,3-dioxolan-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_64
  10. Wei HE, Huaizhong PAN, Xianli CHEN et al.. (2006). "SYNTHESIS OF 4-BENZYLOXYMETHYL-1,3-DIOXOLAN-2-ONE AND ITS POLYMERS". Acta Polymerica Sinica. https://doi.org/10.3724/sp.j.1105.2006.00479
  11. Swist M, Wilamowski J, Zuba D et al.. (2005). "Determination of synthesis route of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P) based on impurity profiles of MDMA.". Forensic science international. https://doi.org/10.1016/j.forsciint.2004.06.016
  12. et al.. (2004). "Synthesis of primary amines by the electrophilic amination of Grignard reagents with 1,3-dioxolan-2-one O-sulfonyloxime.". https://doi.org/10.1021/ol0479951
  13. Michael J. Blandamer, John Burgess, Stephen J. Hamshere et al.. (1979). "Kinetics of substitution reactions of transition metal complexes in 1,3-dioxolan-2-one + water and 4-methyl-1,3-dioxolan-2-one + water solvent mixtures". Transition Metal Chemistry. https://doi.org/10.1007/bf00618829
  14. (0). "Synthesis of Benzoisochromene Derivatives via CH Activation-Initiated Cascade Formal [4+2] and [2+4] Annulation of Aryl Enaminone with Vinyl-1,3-dioxolan-2-one". https://doi.org/10.1021/acs.orglett.5c00556.s001
  15. (0). "Synthesis of Degradable Homopolymer, Gradient and Block Copolymers, and Self-Assembly via RAFT Polymerization of 4,4-Dimethyl-2-methylene-1,3-dioxolan-5-one". https://doi.org/10.1021/acs.macromol.4c01638.s001
  16. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  17. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  18. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  19. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  20. 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.
  21. 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.
  22. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  23. 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.
  24. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  25. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  26. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  27. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/96-49-1?status=active&limit=10

Extended Bibliography (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Esteban, Jesús, Ladero, Miguel, García-Ochoa, Félix. 2015. "Liquid–liquid equilibria for the systems ethylene carbonate + ethylene glycol + glycerol; ethylene carbonate + glycerol carbonate + glycerol and ethylene carbonate + ethylene glycol + glycerol carbonate + glycerol at catalytic reacting temperatures." Chemical Engineering Research and Design 94: 440-448. https://doi.org/10.1016/j.cherd.2014.08.024. link [accessed: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study.". https://doi.org/10.1021/acs.jpcb.0c10622.s001. link [accessed: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Not All Fluorination Is the Same: Unique Effects of Fluorine Functionalization of Ethylene Carbonate for Tuning Solid-Electrolyte Interphase in Li Metal Batteries.". https://doi.org/10.1021/acs.langmuir.0c01652.s001. link [accessed: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "StructureProperty Relationships of Poly(ethylene carbonate) and Poly(propylene carbonate).". https://doi.org/10.1021/acsomega.7b00964.s001. link [accessed: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.". https://doi.org/10.1021/acs.jpcb.5b09561.s001. link [accessed: 2026-09-23] CC0 (metadata)
Data from PubChemSource: PubChem (NIH) · ChEMBL
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 120 items

All scientific sources cited in the accordions above for CAS 96-49-1. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  1. PubChem. n.d. PubChem Compound Summary: CAS 96-49-1. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
  2. NIST. n.d. NIST Chemistry WebBook: CAS 96-49-1. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=96-49-1.
  3. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 96-49-1. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  4. 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.

📐 Standards / Guidelines

  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.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Books

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
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📄 Scientific articles (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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