Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

Tetrahydrofuran

THF

CAS 109-99-9 EC 203-726-8 C4H8O Precursor SDS published CLP Danger
IARC-Gruppe 2B — Möglicherweise krebserzeugend für den Menschen
CAS: 109-99-9 | IARC-Quelle
MolGod_SDSCARD_1
REACH 2020/878
v2 · 07.09.2026

Specification

Product NameTetrahydrofuran
Other NamesTHF
CAS No.109-99-9
EINECS No.203-726-8
MFC4H8O
Molecular weight72.11
Purity99%
Appearancecolorless clear liquid
Density0.887 g/mL at 20 °C
Melting point66 °C
Boiling point-108°C)
Vapour pressure6 °F (-14 °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.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard

Danger

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

  • H225 Highly flammable liquid and vapour
  • H351 Suspected of causing cancer
  • H335 May cause respiratory irritation
  • H319 Causes serious eye irritation
  • EUH019 May form explosive peroxides.
Precautionary statements (3)
  • P203 Obtain, read and follow all safety instructions before use
  • P264 Wash thoroughly after handling
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "tetrahydrofuran, Index No. 603-025-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Substance identity verified against the registry entry on 2026-09-02.

Packaging and shipping

Drum190 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Tetrahydrofuran
Tetrahydrofuran
Tetrahydrofuran

Tetrahydrofuran is a colorless, transparent, low-viscosity, volatile, and ether-like-smelling five-membered ring ether. Its unique molecular structure endows it with extremely strong polarity and solubility, a low boiling point, and excellent swelling properties for numerous high-molecular materials, making it a “universal solvent” and core raw material monomer that connects multiple key industrial chains such as polyurethane elastomers, high-end pharmaceutical synthesis, high-performance adhesives, and new energy battery materials.

Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.

Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional supplier of special solvents and chemical intermediates, relies on a mature supply chain system and strict quality control to provide customers with high-performance tetrahydrofuran (THF) products and solutions. Tetrahydrofuran is a colorless transparent, 

low-viscosity, easily volatile, and odor similar to ether type five-membered ring ether. Its unique molecular structure endows it with extremely strong polarity and solubility, low boiling point, and excellent swelling ability for numerous high-molecular materials, making it a “universal solvent” and core raw material 

monomer connecting multiple key industrial chains such as polyurethane elastomers, high-end pharma

Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.

Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.

Delivery&Payment method

Anhui Eapearl Chemical Co., Ltd., as a company integrating sales and technical services, benefits from its geographical location advantage in the Yangtze River Economic Belt and its mature supply chain network. It is committed to providing customers with high-quality, multi-specification dimethyl sulfoxide (DMSO) products and professional application solutions.

Dimethyl sulfoxide (DMSO), with the chemical formula C₂H₆OS, is a colorless transparent liquid at room temperature that has a faint special odor. It is an hygroscopic liquid with extremely high polarity, a high boiling point (189 °C), excellent thermal stability, non-protic properties, and the ability to dissolve in water and most organic solvents. It is thus known as the “universal solvent” in the industrial and academic fields. As an outstanding polar non-protic solvent, DMSO, with its strong solubility, low toxicity, and excellent biolipid permeability, has become an indispensable core raw material and functional additive in fields such as fine chemicals, biomedicine, information electronics, new energy, and high-end new materials manufacturing.

The application of DMSO spans multiple high-tech industries, and its downstream demand is evolving from “broad dispersion” to “high-end focus”.

Pharmaceuticals and Biotechnology (the largest demand area, accounting for approximately 38.7%):

Drug synthesis and intermediates: As an ideal solvent for difficult synthesis processes such as fluorination reactions and high-temperature ring closure reactions, it significantly improves reaction rates and product purity, and is an indispensable medium for producing key drugs such as fluoroquinolones.

Drug delivery and transdermal absorption: Utilizing its excellent membrane permeability, it can be used as a penetration enhancer for topical pain-relieving and anti-inflammatory ointments (such as Furahydrogel and Bone Friend Cream), significantly enhancing the efficacy of the medicine.

Cell and biological sample cryopreservation: As a standard cell cryoprotectant for a long time, it is used for the low-temperature preservation of precious biological samples such as stem cells and hybridoma cells.

Electronic chemicals (one of the fastest-growing fields):

As an ultra-pure solvent, it is used in the precise cleaning process in semiconductor manufacturing, the dilution and stripping of photoresist, and the cleaning of liquid crystal panels, with extremely high requirements for residual metal ions and particle control of the products.

High-performance synthetic fibers and new materials:

Carbon fiber precursor spinning: It is one of the most commonly used and superior solvents for preparing PAN-based carbon fiber precursors, directly affecting the quality of the precursor and the performance of the final carbon fiber.

Special polymer synthesis: Used for the synthesis and processing of high-molecular materials such as polyimide and special engineering plastics.

Petroleum chemistry and gas treatment:

As an efficient extraction solvent, it is used for extracting aromatics (such as benzene and toluene) from hydrocarbon mixtures, and for removing acidic gases (such as hydrogen sulfide) in natural gas and refinery gas.

Pesticides and fine chemicals:

As an efficient penetrant and solvent, it is used for preparing pesticides to enhance their efficacy; it is also a key solvent in the production of numerous fine chemicals such as dyes, fragrances, and coatings.

Tetrahydrofuran (THF) high-purity multi-functional cyclic ether solvent solution, providing applications in polyurethane raw materials, pharmaceutical synthesis, laboratories, etc.

Frequently asked

In what packaging is Tetrahydrofuran shipped?

Standard formats are Drum (190 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Tetrahydrofuran?

Yes. A full safety data sheet for CAS 109-99-9 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Tetrahydrofuran

Related products

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3D-Modell Tetrahydrofuran, CAS 109-99-9, Summenformel C4H8O, molare Masse 72.11 g/mol

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

📊 Physikochemische Daten — CAS 109-99-9MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C4H8O
MW: 72.11 g/mol
CAS: 109-99-9

Detaillierte Eigenschaften

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Eigenschaft Wert Einheit Bedingungen Quelle
Brechungsindex (nD) 1.407 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: C1CCOC1

Datenquellen: Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Zuletzt aktualisiert: unbestätigt

Chemische Übersicht: TetrahydrofuranMolGod_OVERVIEW_1
SummenformelC4H8O[1]
Molekulargewicht72.11 g/mol[1]
Schmelzpunkt-108.4 °C[2][3]
Siedepunkt65.95 °C (760 mmHg)[3]
Dichte0.8833 g/cm³[2]
LogP (Lipophilie)0.46[1]
IUPAC-Nameoxolane[1]
SMILESC1CCOC1[1]
InChIKeyWYURNTSHIVDZCO-UHFFFAOYSA-N[1]

Synonyme: TETRAHYDROFURAN · Oxolane · 109-99-9 · Furanidine · Furan, tetrahydro-

Datenquellen: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. dotyczy: Schmelzpunkt · Dichte
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Schmelzpunkt · Siedepunkt

WISSENSCHAFTLICHE FORSCHUNG

[1]PubMed2025
Mei Y, Du Y. (2025). "Tetrahydrofuran-Containing Pharmaceuticals: Targets, Pharmacological Activities, and their SAR Studies.". ChemMedChem. https://doi.org/10.1002/cmdc.202500259
[2]PubMed2025
Li W, Zhu F, Tang L et al.. (2025). "Furofuran and tetrahydrofuran lignans from Lancea tibetica.". Phytochemistry. https://doi.org/10.1016/j.phytochem.2025.114552
[3]PubMed2022
Fernández-Peña L, Díez-Poza C, González-Andrés P et al.. (2022). "The Tetrahydrofuran Motif in Polyketide Marine Drugs.". Marine drugs. https://doi.org/10.3390/md20020120
[4]PubMed2020
Fernandes RA, Pathare RS, Gorve DA. (2020). "Advances in Total Synthesis of Some 2,3,5-Trisubstituted Tetrahydrofuran Natural Products.". Chemistry, an Asian journal. https://doi.org/10.1002/asia.2020
[5]PubMed2017
Nortcliffe A, Milne GDS, Hamza D et al.. (2017). "Synthesis of 4-aminotetrahydropyran scaffolds for drug discovery.". Bioorganic & medicinal chemistry. https://doi.org/10.1016/j.bmc.2017.02.039
[6]PubMed2013
Pohjoispää M, Wähälä K. (2013). "Synthesis of 3,4-dibenzyltetrahydrofuran lignans (9,9'-epoxylignanes).". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules181113124
[7]PubMed2013
Fowles J, Boatman R, Bootman J et al.. (2013). "A review of the toxicological and environmental hazards and risks of tetrahydrofuran.". Critical reviews in toxicology. https://doi.org/10.3109/10408444
[8]Europe PMC1998
(1998). "NTP Toxicology and Carcinogenesis Studies of Tetrahydrofuran (CAS No. 109-99-9) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 8 refs · 2 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:pubmed (7) · db:Europe PMC (1)

  1. db:pubmed Mei Y, Du Y. (2025). "Tetrahydrofuran-Containing Pharmaceuticals: Targets, Pharmacological Activities, and their SAR Studies.". ChemMedChem. https://doi.org/10.1002/cmdc.202500259
  2. db:pubmed Li W, Zhu F, Tang L et al.. (2025). "Furofuran and tetrahydrofuran lignans from Lancea tibetica.". Phytochemistry. https://doi.org/10.1016/j.phytochem.2025.114552
  3. db:pubmed Fernández-Peña L, Díez-Poza C, González-Andrés P et al.. (2022). "The Tetrahydrofuran Motif in Polyketide Marine Drugs.". Marine drugs. https://doi.org/10.3390/md20020120
  4. db:pubmed Fernandes RA, Pathare RS, Gorve DA. (2020). "Advances in Total Synthesis of Some 2,3,5-Trisubstituted Tetrahydrofuran Natural Products.". Chemistry, an Asian journal. https://doi.org/10.1002/asia.202000753
  5. db:pubmed Nortcliffe A, Milne GDS, Hamza D et al.. (2017). "Synthesis of 4-aminotetrahydropyran scaffolds for drug discovery.". Bioorganic & medicinal chemistry. https://doi.org/10.1016/j.bmc.2017.02.039
  6. db:pubmed Pohjoispää M, Wähälä K. (2013). "Synthesis of 3,4-dibenzyltetrahydrofuran lignans (9,9'-epoxylignanes).". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules181113124
  7. db:pubmed Fowles J, Boatman R, Bootman J et al.. (2013). "A review of the toxicological and environmental hazards and risks of tetrahydrofuran.". Critical reviews in toxicology. https://doi.org/10.3109/10408444.2013.836155
  8. db:Europe PMC (1998). "NTP Toxicology and Carcinogenesis Studies of Tetrahydrofuran (CAS No. 109-99-9) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
Regulatorischer Status der Substanz
Diese Substanz unterliegt regulatorischen Anforderungen: Bewirtschaftung gefährlicher Abfälle (BDO-Register). Details im Abschnitt "Regulatorischer Status (REACH/ECHA/CLP)" und im SDS. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
109-99-9
Summenformel
C4H8O
Molmasse
72.11 g/mol
IUPAC-Name (EN)
oxolane
SMILES
C1CCOC1
InChIKey
WYURNTSHIVDZCO-UHFFFAOYSA-N
📚 Literatura naukowa (14 Artikel)MolGod_LITSCI_1
War War May Zin, Suradet Buttachon, Jamrearn Buaruang et al. · (2015) · Marine Drugs
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📈 Zeitachse der Publikationen
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2003
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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. wrzenia
65.9
Temp. topnienia
-108.1
Density
0.889

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Externe IdentifikatorenMolGod_EXTID_1
12 von 16 ID-Systemen75%
DatenbankIdentifikatorAktionen
CAS Registry Number109-99-9Öffnen →
PubChem CID8028[1]Öffnen →
InChIKeyWYURNTSHIVDZCO-UHFFFAOYSA-N[1]Öffnen →
InChIInChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2[1]
SMILESC1CCOC1[1]
EC Number203-726-8[2]Öffnen →
ChEMBLCHEMBL276521[3]Öffnen →
HMDBHMDB0000246Öffnen →
ChemSpider7737[4]Öffnen →
UNII (FDA)3N8FZZ6PY4Öffnen →
NSC Number (NCI)57858Öffnen →
WikiData QIDQ278332Öffnen →

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

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (4 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. dotyczy: ChemSpider
📡 Spektroskopie — CAS 109-99-9MolGod_SPECHUB_MAIN
📊 Spektren (NMR, IR, MS, UV-Vis) (1)

Verfügbare Spektrentypen: IR

IR-Spektrum (KBr, 4000-400 cm⁻¹)

440 Datenpunkte · Quelle: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Leitfaden zur Spektreninterpretation (für Studierende)
Wie man ein IR-Spektrum liest
  • 3200-3600 cm⁻¹ — O-H-Streckschwingung (breiter Peak = Wasserstoffbrücke)
  • 2850-3000 cm⁻¹ — C-H-Streckschwingung (sp³)
  • 1650-1750 cm⁻¹ — C=O-Streckschwingung (Ketone, Aldehyde, Ester)
  • 1400-1600 cm⁻¹ — Schwingungen des aromatischen Rings
  • 1000-1300 cm⁻¹ — C-O-Streckschwingung (Ether, Alkohole)
  • Keine Absorption = keine funktionelle Gruppe → mit einer Referenz vergleichen

Quellen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (7 Quellen)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01.
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01.
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01.
Strukturelle EigenschaftenMolGod_STRUCT3D_1

Strukturdaten werden geladen...

❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 109-99-9?
109-99-9 (CAS 109-99-9) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 109-99-9?
The CAS number for 109-99-9 is 109-99-9. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 109-99-9 be stored?
109-99-9 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.
Hilfreich?
➕ Frage vorschlagen
Strukturdateien herunterladenMolGod_STRDL_1

Molekülstrukturdateien aus der PubChem-Datenbank (NIH). Kompatibel mit Avogadro, PyMOL, Jmol und ChemDraw.

Quelle: PubChem, National Library of Medicine (NIH). CID: 8028

🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

Geben Sie die Konzentration Tetrahydrofuran in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 72.11 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (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)
📚 Bibliographie (8 autoritative Quellen)
  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
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Berechnungen nach: IUPAC Gold Book ↗, Merck ↗

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🛡️ Sicherheit — CAS 109-99-9MolGod_SAFEHUB_MAIN
Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

GHS/CLP-Einstufung — Verordnung (EG) Nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gefahr (Danger)
GHS02 — Entzündbar
GHS02 Entzündbar
GHS07 — Reizend / gesundheitsschädlich
GHS07 Reizend / gesundheitsschädlich
GHS08 — Gesundheitsgefahr
GHS08 Gesundheitsgefahr

🚨 Gefahrenhinweise (H)

  • H225 — Flüssigkeit und Dampf leicht entzündbar.
  • H351 — Kann vermutlich Krebs erzeugen.
  • H335 — Kann die Atemwege reizen.
  • H319 — Verursacht schwere Augenreizung.
  • EUH019

🛡 Sicherheitshinweise (P)

  • P203 — Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.
  • P264 — Nach Gebrauch gründlich waschen.
  • P210 — Von Hitze, heißen Oberflächen, Funken, offenen Flammen und anderen Zündquellenarten fernhalten. Nicht rauchen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 603-025-00-0.

Referenz (Chicago): European Chemicals Agency. "tetrahydrofuran, Index No. 603-025-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Gruppe 2B: möglicherweise krebserzeugend für den Menschen. (Unabhängige Bewertung der Karzinogenitätsnachweise durch IARC/WHO — ergänzt die obige CLP-Einstufung.)
Referenz (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 109-99-9. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Einstufung aus der lokalen MOL-GOD-Liste (Snapshot) — nicht gegen die aktuelle IARC-Liste verifiziert. Überprüfen

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 109-99-9 · 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, Vorschriften
  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

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • 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

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

🧪 Puffer-Rezept-Rechner EINZIGARTIG

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
Pharmakologischer Status

Prekliniczny

Phase I
Phase II
Phase III
Zugelassen

Präklinisch — keine Daten aus Studien am Menschen.

ChEMBL CHEMBL276521 ↗

🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 2056
UN-Nummer
UN 2056
TETRAHYDROFURAN
Towar niebezpieczny ADR. Tworzy nadtlenki (EUH019).
Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

Klasse:
3 — Flammable liquids
Verpackungsgruppe:
II
Versandbezeichnung:
TETRAHYDROFURAN
📅 Project Planner — Manager für Laborexperimente NEU

Planen Sie Ihr gesamtes Laborprojekt: Fügen Sie Experimente mit Reagenzien, Wiederholungen und Dauer hinzu. Sie erhalten ein Gantt-Diagramm, eine Einkaufsliste (mit Links zum Shop!), ein Budget mit 10% Reserve und eine GHS-Risikomatrix.

🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
Tetrahydrofuran
Formel
C4H8O
logP (XLogP3)
0.50
Masse (g/mol)
72.11
Polarität
Mäßig

⚠️ HSP-Schätzung (Literatur / Group Contribution). Richtwerte — ersetzen keine experimentellen Untersuchungen.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)miscible35.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Schwach12.0
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Schwach16.1
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Gut5.5
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Schwach12.8
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Schwach11.4
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Gut0.0
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Gut3.4
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ Gut4.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ Mittel10.5
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ Mittel7.8
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

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
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  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-Triplett (dD, dP, dH) + Ra-Formel.
  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 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 109-99-9 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1
1 3 0
Gesundheit: 1/4
Entflammbarkeit: 3/4
Reaktivität: 0/4
Gemäß NFPA 704 / berechnet aus H-Sätzen

Prüfen Sie, ob Tetrahydrofuran mit einem anderen Reagenz verträglich ist

📦 Lagerverträglichkeitsmatrix
Acids Regeln Oxidationsmittel Entzündbar Giftig Gazy
Acids
Regeln
Oxidationsmittel
Entzündbar
Giftig
Gazy
✓ Gemeinsame Lagerung möglich · ⚠ Vorsicht · ✗ NICHT zusammen lagern · OSHA Chemical Segregation ↗

Verträglichkeitsdaten aus: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laborrechner (8) MolGod_LABCALC_1
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Tetrahydrofuran• Oxolane / Furanidine• IUPAC: oxolane• CAS: 109-99-9• EC: 203-726-8• Formel: C4H8O• Masse: 72.11 g/molGEFAHRGHS-GEFAHRENHINWEISE:H225 H319 H335 H351 EUH019P203 P210 P264Nur für Laborzwecke!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-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW72.1LogP0.5HBD0HBA1RotB0TPSA9.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=72)✗ REOS (MW=72)✓ Lead-like Ro3
EigenschaftWertBewertung
Resorption (GI)hoch
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0
Brenk-Warnungen0
pKa (pH 7.4)-2.08 (experimental)
⚠ Toxikologie (pkCSM): ungültige pkCSM-Antwort
hERG (Kardiotox.)
P-gp-Substrat
Ames-Mutagenität
DILI (Hepatotox.)
LogS (Wasserlösl.)
Quellen (ADMET-Methodik)
  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. Mei Y, Du Y. (2025). "Tetrahydrofuran-Containing Pharmaceuticals: Targets, Pharmacological Activities, and their SAR Studies.". ChemMedChem. https://doi.org/10.1002/cmdc.202500259
  22. Li W, Zhu F, Tang L et al.. (2025). "Furofuran and tetrahydrofuran lignans from Lancea tibetica.". Phytochemistry. https://doi.org/10.1016/j.phytochem.2025.114552
  23. Fernández-Peña L, Díez-Poza C, González-Andrés P et al.. (2022). "The Tetrahydrofuran Motif in Polyketide Marine Drugs.". Marine drugs. https://doi.org/10.3390/md20020120
  24. Fernandes RA, Pathare RS, Gorve DA. (2020). "Advances in Total Synthesis of Some 2,3,5-Trisubstituted Tetrahydrofuran Natural Products.". Chemistry, an Asian journal. https://doi.org/10.1002/asia.202000753
  25. Nortcliffe A, Milne GDS, Hamza D et al.. (2017). "Synthesis of 4-aminotetrahydropyran scaffolds for drug discovery.". Bioorganic & medicinal chemistry. https://doi.org/10.1016/j.bmc.2017.02.039
  26. Pohjoispää M, Wähälä K. (2013). "Synthesis of 3,4-dibenzyltetrahydrofuran lignans (9,9'-epoxylignanes).". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules181113124
  27. Fowles J, Boatman R, Bootman J et al.. (2013). "A review of the toxicological and environmental hazards and risks of tetrahydrofuran.". Critical reviews in toxicology. https://doi.org/10.3109/10408444.2013.836155
  28. (1998). "NTP Toxicology and Carcinogenesis Studies of Tetrahydrofuran (CAS No. 109-99-9) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
  29. 1998. "NTP Toxicology and Carcinogenesis Studies of Tetrahydrofuran (CAS No. 109-99-9) in F344/N Rats and B6C3F1 Mice (Inhalation Studies)."
  30. 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 ↗]
  31. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  32. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  33. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  34. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  35. 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 ↗]
  36. Hugo Segura, Andrés Mejía, Ricardo Reich et al. 2003. "Isobaric Vapor-Liquid Equilibria and Densities for the Binary Systems Oxolane + Ethyl 1,1-Dimethylethyl Ether, Oxolane + 2-Propanol and Propan-2-One + Trichloromethane." Physics and Chemistry of Liquids. DOI: 10.1080/0031910021000044456. [DOI ↗]
  37. Sonia Loras, Antonio Aucejo, Juan B. Montón et al. 2002. "Phase Equilibria for 1,1,1,2,3,4,4,5,5,5-Decafluoropentane + 2-Methylfuran, 2-Methylfuran + Oxolane, and 1,1,1,2,3,4,4,5,5,5- Decafluoropentane + 2-Methylfuran + Oxolane at 35 kPa." Journal of Chemical & Engineering Data. DOI: 10.1021/je0255325. [DOI ↗]
  38. Chen, Zhilong, Sun, Jianwei. 2014. "ChemInform Abstract: Enantio‐ and Diastereoselective Assembly of Tetrahydrofuran and Tetrahydropyran Skeletons with All‐Carbon‐Substituted Quaternary Stereocenters." ChemInform 45 (23). https://doi.org/10.1002/chin.201423117. [DOI ↗]
  39. Jirgensons, Aigars, Marinozzi, Maura, Pellicciari, Roberto. 2005. "Conformationally constrained amino acids: enantiodivergent synthesis of all four stereoisomers of 2-(tetrahydrofuran-2-yl)glycine." Tetrahedron 61 (2): 373-377. https://doi.org/10.1016/j.tet.2004.10.091. [DOI ↗]
  40. Çakmak, İsmail; Ayas, Alipasa. 1996. "Synthesis of tetrahydrofuran‐styrene and tetrahydrofuran‐methyl methacrylate block copolymers via poly(tetrahydrofuran) with azo groups." Die Angewandte Makromolekulare Chemie. DOI: 10.1002/apmc.1996.052380105. [DOI ↗]
  41. Park, Su‐Moon. 1978. "Electrochemical Studies of β‐Carotene, all‐trans‐Retinal and all‐trans‐Retinol in Tetrahydrofuran." Journal of The Electrochemical Society 125 (2): 216-222. https://doi.org/10.1149/1.2131417. [DOI ↗]
  42. Ramirez, Fausto; Sarma, Raghupathy; Chaw, Yu Fen; et al. 1977. "Magnesium bromide-tetrahydrofuran complexes: bis(tetrahydrofuran)magnesium bromide, tris(tetrahydrofuran)magnesium bromide, tetrakis(tetrahydrofuran)magnesium bromide, and diaquotetrakis(tetrahydrofuran)magnesium bromide. A reagent for the preparation of anhydrous magnesium phosphodiester salts." Journal of the American Chemical Society. DOI: 10.1021/ja00458a010. [DOI ↗]
  43. PubMed PMID nchem.19071513C-compTHF. (Metadata fetch failed.)
  44. PubMed PMID PubChem. (Metadata fetch failed.)
  45. "Bio-Based Chemicals: Selective Aerobic Oxidation of Tetrahydrofuran-2,5-dimethanol to Tetrahydrofuran-2,5-dicarboxylic Acid Using Hydrotalcite-Supported Gold Catalysts." DOI: 10.1021/acssuschemeng.8b03821.s001. [DOI ↗]
  46. et al. 2022. "Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane." DOI: 10.1016/j.jmgm.2022.108268. [DOI ↗]
  47. et al. 2016. "A new oxolane from Enterobacter cloacae." DOI: 10.1080/14786419.2015.1065492. [DOI ↗]
  48. et al. 2016. "Odisolane, a Novel Oxolane Derivative, and Antiangiogenic Constituents from the Fruits of Mulberry (Morus alba L.)." DOI: 10.1021/acs.jafc.6b01461. [DOI ↗]
  49. et al. 2016. "Diastereoselective synthesis of 3-acetoxy-4-(3-aryloxiran-2-yl)azetidin-2-ones and their transformation into 3,4-oxolane-fused bicyclic β-lactams." DOI: 10.1039/c6ob02221a. [DOI ↗]
  50. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  51. et al. 2015. "Synthesis, crystal and solution structures and antimicrobial screening of palladium(II) complexes with 2-(phenylselanylmethyl)oxolane and 2-(phenylselanylmethyl)oxane as ligands." DOI: 10.1016/j.jinorgbio.2014.11.002. [DOI ↗]
  52. War War May Zin, Suradet Buttachon, Jamrearn Buaruang et al. 2015. "A New Meroditerpene and a New Tryptoquivaline Analog from the Algicolous Fungus Neosartorya takakii KUFC 7898." Marine Drugs. DOI: 10.3390/md13063776. [DOI ↗]
  53. 2008. "New method for determination of epichlorohydrin in epoxy-coated cans by oxolane derivatization and gas chromatography-mass spectrometry." DOI: 10.1016/j.chroma.2008.06.008. [DOI ↗]
  54. 2007. "Diastereoselective synthesis of glutamate-appended oxolane rings: synthesis of (s)-(+)-lycoperdic acid." DOI: 10.1021/jo7017137. [DOI ↗]
  55. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  56. 2021. "Purinones as ubiquitin-specific protease 1 inhibitors." [ChEMBL bioactivity primary lit]
  57. 2019. "Purinones as ubiquitin-specific protease 1 inhibitors." [ChEMBL bioactivity primary lit]
  58. 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.
  59. 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 ↗]
  60. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
  61. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  62. 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 ↗]
  63. Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
  64. 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.
🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

Geben Sie ein, was Sie zubereiten möchten — ich erstelle eine SOP

Beispiele unten — zum Einfügen anklicken:
Fertige Rezepte:
📚 Überblick über die wissenschaftliche Literatur — CAS 109-99-9MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 5 Publikationen
🏆 CAS 109-99-9 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Zheng H; Ayaz G; Amarasekara H et al. (2026) · Methods in molecular biology (Clifton, N.J.)
    Warum es wichtig ist: Pflichtzitat (Kanon) · aktuell (2026)
    SCORE 4 Mechanismus MUST-CITE DOI ↗
  2. #2
    Liu Y; Ding L; Zhang Z et al. (2020) · Fitoterapia
    Warum es wichtig ist: Pflichtzitat (Kanon)
    SCORE 3 Mechanismus MUST-CITE DOI ↗
  3. #3
    Albertson AK; Lumb JP (2015) · Angewandte Chemie (International ed. in English)
    Warum es wichtig ist: Pflichtzitat (Kanon)
    SCORE 2.3 Industrie MUST-CITE DOI ↗
  4. #4
    ROBERTSON A (1948) · Nature
    Warum es wichtig ist: Pflichtzitat (Kanon) · historische Arbeit (1948)
    SCORE 2.25 Historisch MUST-CITE DOI ↗
  5. #5
    Blake AJ; Harris NA; Kays DL et al. (2010) · Acta crystallographica. Section C, Crystal structure communications
    Warum es wichtig ist: Pflichtzitat (Kanon)
    SCORE 0 Mechanismus MUST-CITE DOI ↗
🔬 HPLC — Methoden und Parameter — CAS 109-99-9MolGod_HPLCHUB_MAIN
🔬 HPLC/GC-Methoden (1 Methode)
📄
Preparation and Evaluation of Andrographolide Solid Dispersion Vectored by Silicon Dioxide
HPLCPharmacognosy Magazine201685% ✓CC-BY-NC-SAResearch method (specificity, robustness)
Säule: C18, 5 μm
Phase: at a flow rate of 1 mL/min
Detektion: UV 225 nm
Fluss: 1.00 mL/min
Temp.: 60.0 °C
Zhang D, Lin J, Zhang F, Han X, Han L, Yang M, et al. Preparation and Evaluation of Andrographolide Solid Dispersion Vectored by Silicon Dioxide. Pharmacognosy Magazine. 2016;12:S245-S252. doi:10.4103/0973-1296.182156
Background:Andrographolide (Andro) is a “natural antibiotic” as well as a typical insoluble drug. The purpose of this study was to investigate the feasibility of commercially available silica (SiO2) as a carrier of solid dispersion to enhance the dissolution of Andro.Materials and Methods:The solvent evaporation method was adopted, and a series of process parameters were studied to prepare a solid dispersion. Andro, SiO2, physical mixture, and solid dispersion were characterized with respect to particle size distribution, special surface area, pore volume, and scanning electron microscopy, Fourier transform infrared spectroscopy, and X-ray diffraction studies.Results:Single factor test suggested the best preparation of solid dispersion was the drug and carrier (SiO2B) ratio of 1:8, with tetrahydrofuran as the solvent, and a recovery temperature of 50°C. Compared to crude drug and mixture, solid dispersion was found to form a unique structure to disperse the drug and displayed superior performance in rapid dissolution.Conclusion:The present study signifies the commercially available SiO2 is an excellent but cheap carrier to improve the dissolution of Andro. Our results provide a highly operability approach for improving the dissolution of insoluble natural products and are beneficial for the clinical effects improvement.SUMMARY The potential of commercially available silica as a carrier for enhancing the insoluble drug dissolution was investigatedFactors affecting the dissolution of solid dispersion were investigatedSolid dispersion formed a unique structure to disperse the drug and release drug rapidlyCommercially available silica is an excellent but cheap carrier to improve the dissolution of Andro. Abbreviation used: Andro: Andrographolide, BCS: Biopharmaceutics Classification System, SDS: Tetrahydrofuran and Sodium dodecyl sulfate, HPLC: High Performance Liquid Chromatography, SEM: Scanning Electron Microscope, BET: Brumauer–Emmett–Teller, FTIR: Fourier Transform...
Andrographolidedissolutionevaluationsiliconsolid dispersion
📈 Methodenvalidierung (ICH Q2)

Keine Validierungsdaten. Kontaktieren Sie den Methodenautor.

Parameter nach: ICH Q2(R2) ↗

🔧 Fehlerbehebung HPLC/GC
Breite Peaks / Tailing
Ursachen: Verschlissene Säule, falscher pH der mobilen Phase, Säulenüberladung, Totvolumen
Lösung: Säule austauschen, Puffer-pH prüfen (±0,2), Injektionsvolumen verringern, Verbindungen prüfen
Basisliniendrift
Ursachen: Verunreinigte mobile Phase, Gradientenprobleme, instabile Temperatur
Lösung: Phase entgasen, 0,22 µm filtrieren, Säulentemperatur stabilisieren, System spülen
Kein Peak
Ursachen: Falsche Wellenlänge, Substanz eluiert nicht, thermische Zersetzung, falsche Phase
Lösung: λmax prüfen, Gradient verlängern, Temperatur senken, mobile Phase wechseln
Geisterpeaks (ghost peaks)
Ursachen: Systemverunreinigung, Verschleppung (Carry-over), verunreinigte Vials
Lösung: System reinigen (MeOH/H₂O), neue Vials verwenden, Blank injizieren
Geringe Wiederfindung
Ursachen: Adsorption an Wänden, unzureichende Extraktion, Zersetzung
Lösung: IS zugeben, Glas silanisieren, Extraktion optimieren, Stabilität prüfen

Quellen: Snyder, Kirkland & Dolan ↗, Waters ↗

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

Predicted parameters for this molecule (CAS 109-99-9) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
2.45 min
Range: 1.72 – 3.19
confidence: low
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 6.934 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.

Echtes Chemiker-Problem

Why am I not seeing any peaks?

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

So lösen wir das

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

4

Shopping List

One-click add to cart

Interaktiver Rechner

Deep Education

Die Chemie der mobilen Phase verstehen

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:

Häufig gestellte Fragen

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=72.11, CAS 109-99-9) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

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

Gradient Problem From The Lab

Selectivity by changing the buffer

You have 3 critical peak pairs. Phosphate pH 3 gives Rs=1.4. You need to reach 2.0. Change the pH or the buffer type?

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.

Häufig gestellte Fragen

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

Source: Predictive modeling

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

Source: LCGC

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

Source: Snyder Seminar

Column Choice Dilemma

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

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

Häufig gestellte Fragen

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=72.11 (CAS 109-99-9) 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

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.

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

Batch release testing per GMP

Release of 5 batches per month. The method must meet USP , ICH Q2(R1), FDA 2015 Guidance. Auditable documentation.

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

Häufig gestellte Fragen

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

Source: FDA Guidance

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

Source: USP Online

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla oxolane (CAS 109-99-9) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

First column connection — no leak

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

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

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

Echte Pannen von Chemikern — was passiert ist, was geholfen hat und was zu vermeiden ist.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
Was ist passiert:

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.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
Was ist passiert:

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

Ask about this method

Hallo — ich bin auf alle Szenarien, FAQ und Literatur zu dieser Methode trainiert. Fragen Sie mich alles.

Share your scenario

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 109-99-9). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
Ethyl ether
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LABSA 96%
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Perchloroethylene (PCE)
Ta sama kategoria · Ta sama kategoria produktu
Toluene
Ta sama kategoria · Ta sama kategoria produktu
Phthalic anhydride (MA)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysenzertifikate (CoA) CAS 109-99-9 keine MolGod_COA_2

Keine Zertifikate für dieses Produkt in der Datenbank.

📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (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
📈 UV-VIS-Spektrenvorhersage (200-400 nm) λmax 220 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400220 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindungTetrahydrofuran (UV cutoff)
λmax220 nm
λmin
εmax (M⁻¹·cm⁻¹)
Lösungsmittel (Abfrage)water
Lösungsmittel (Referenz)self
Konzentration (M)1e-4
Schichtdicke (cm)1
FWHM der Kurve30 nm

Modell: Gauß-Kurve zentriert auf λmax mit Skalierung nach dem Beer-Lambert-Gesetz A = ε · c · l. Transmission T = 10^(-A) · 100%.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Mei Y, Du Y. (2025). "Tetrahydrofuran-Containing Pharmaceuticals: Targets, Pharmacological Activities, and their SAR Studies.". ChemMedChem. https://doi.org/10.1002/cmdc.202500259 [DOI]
  2. Li W, Zhu F, Tang L et al.. (2025). "Furofuran and tetrahydrofuran lignans from Lancea tibetica.". Phytochemistry. https://doi.org/10.1016/j.phytochem.2025.114552 [DOI]
  3. Fernández-Peña L, Díez-Poza C, González-Andrés P et al.. (2022). "The Tetrahydrofuran Motif in Polyketide Marine Drugs.". Marine drugs. https://doi.org/10.3390/md20020120 [DOI]
  4. Fernandes RA, Pathare RS, Gorve DA. (2020). "Advances in Total Synthesis of Some 2,3,5-Trisubstituted Tetrahydrofuran Natural Products.". Chemistry, an Asian journal. https://doi.org/10.1002/asia.202000753 [DOI]
  5. Nortcliffe A, Milne GDS, Hamza D et al.. (2017). "Synthesis of 4-aminotetrahydropyran scaffolds for drug discovery.". Bioorganic & medicinal chemistry. https://doi.org/10.1016/j.bmc.2017.02.039 [DOI]
  6. Pohjoispää M, Wähälä K. (2013). "Synthesis of 3,4-dibenzyltetrahydrofuran lignans (9,9'-epoxylignanes).". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules181113124 [DOI]
  7. Fowles J, Boatman R, Bootman J et al.. (2013). "A review of the toxicological and environmental hazards and risks of tetrahydrofuran.". Critical reviews in toxicology. https://doi.org/10.3109/10408444.2013.836155 [DOI]
  8. (1998). "NTP Toxicology and Carcinogenesis Studies of Tetrahydrofuran (CAS No. 109-99-9) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
  9. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  10. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  11. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  12. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  13. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  14. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  15. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  16. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  17. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  18. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  19. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  20. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  21. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  22. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  23. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  24. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
🔍 Bestätigung durch unabhängige Quellen SINGLE λmax = 225 nm (1 Quellen, ±5 nm)
  • 🗃️ database Kim, Sunghwan, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. https://doi.org/10.1093/nar/gkac956. UV spectrum data for CAS 109-99-9 sourced from Hazardous Substances Data Bank (HSDB). PubChem CID: 8028. Accessed 2026. λ=225 nm
  • 📚 textbook Dulski, Thomas R.. 2017. "UV/Visible Molecular Absorption Spectrophotometry." Trace Elemental Analysis of Metals: 177-252. https://doi.org/10.1201/9780203735299-5. [DOI]
  • 📚 textbook Anonymous. 1989. "Some Applications of Uv and Vis Spectrophotometry." Studies in Analytical Chemistry: 260-303. https://doi.org/10.1016/b978-0-444-98882-9.50012-8. [DOI]
  • 📚 textbook Anonymous. 1989. "Basis of Spectrophotometry in the Uv and Vis Regions." Studies in Analytical Chemistry: 13-46. https://doi.org/10.1016/b978-0-444-98882-9.50005-0. [DOI]

REST: /wp-json/molgod/v1/spectra/uv-vis/109-99-9?solvent=water&path_length_cm=1

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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 122 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 109-99-9 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 109-99-9. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=109-99-9.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 109-99-9. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 109-99-9. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=109-99-9.

📐 Standards / Richtlinien

  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.

📖 Bücher

  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/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monografien

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 109-99-9. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Wissenschaftliche Artikel (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.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Websites

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  11. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  12. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  13. 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. https://doi.org/10.1016/j.chroma.2008.10.005.
  14. 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.
  15. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  16. 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.
  17. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
  18. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  19. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  20. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  21. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  22. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  23. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  24. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  25. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  26. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  27. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
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