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Eapearl Chemical
Acetone, CAS 67-64-1 — chemical product label

Acetone

AC

CAS 67-64-1 EC 200-662-2 C3H6O Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v2 · 21.09.2026

Specification

Product NameAcetone
Other NamesAC
CAS No.67-64-1
EINECS No.200-662-2
MFC3H6O
Molecular weight58.08
Purity99.5%
AppearanceColorless liquid
Density0.79 - 0.80 g/cm³
Melting point-95 °C
Boiling point56.5 °C (lit.)
Flashing point-18 °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

Danger

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

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Precautionary statements (3)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray
  • P271 Use only outdoors or in a well-ventilated area

European Chemicals Agency. "acetone; propan-2-one; propanone, Index No. 606-001-00-8." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum180 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Acetone
Acetone
Acetone
Acetone

Acetone, also known as dimethyl ketone, is the simplest saturated ketone. As a colorless, transparent, volatile liquid with a distinctive odor, it possesses excellent solubility, extremely fast drying speed and high reactivity. As a result, it has become one of the most widely used organic solvents in industrial production and laboratories, and is also a key intermediate for synthesizing numerous high-value-added chemicals.

Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.

Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional domestic supplier of chemical raw materials, is dedicated to providing customers with stable and reliable basic chemicals. Currently, we are steadily supplying acetone (Acetone) to the market. This is a widely used, highly soluble, and rapidly evaporating basic ketone solvent and an important chemical raw material. It plays an indispensable role in numerous fields such as coatings, medicine, electronics, and chemical synthesis. 

Product Introduction 

Outstanding solubility: It has extremely strong solubility for various organic substances such as resins, oils, waxes, rubber, and cellulose acetate, making it an efficient general solvent.

Very fast evaporation rate: The low boiling point results in an extremely fast drying speed, significantly improving production efficiency, especially suitable for processes requiring rapid drying.

High reactivity: As the simplest ketone, it is a key intermediate for synthesizing numerous important chemicals such as bisphenol A (BPA), methyl methacrylate (MMA), isopropanol, and MIBK (methyl isobutyl ketone).

High purity and stability: The industrial-grade product has high purity and relatively active chemical properties but is stable, meeting the needs of most industrial applications.

Solvent field:

Coatings, inks and adhesives: As a fast-drying solvent, it is used for diluting nitrocellulose paints, acrylic paints, inks and adhesives and regulating the drying speed.

Industrial and electronic cleaning: It efficiently removes oils, fluxes, and residual glue, widely used in metal degreasing, precision electronic component and circuit board cleaning.

Pharmaceuticals and cosmetics: It is used as a solvent for drug extraction, a key intermediate for synthesis, and a main component of personal care products such as nail polish removers.

Chemical synthesis field:

Bisphenol A (BPA): Acetone is the core raw material for producing bisphenol A, which is used to manufacture polycarbonate (PC) and epoxy resins.

Methyl methacrylate (MMA): MMA is produced through the acetone cyanohydrin process, and then used to manufacture organic glass (PMMA).

Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.

Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.

Delivery&Payment method

Acetone - High-purity quick-drying universal solvent solution, providing applications in industrial cleaning, chemical synthesis, coatings, and electronics across multiple fields.

Frequently asked

In what packaging is Acetone shipped?

Standard formats are Drum (180 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 Acetone?

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 99.5%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Acetone

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Precursor
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3D-Modell Aceton, CAS 67-64-1, Summenformel C3H6O, molare Masse 58.08 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 67-64-1MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C3H6O
MW: 58.08 g/mol
CAS: 67-64-1
Aussehen: Farblose, flüchtige Flüssigkeit
Geruch: Fruchtiger Geruch

Detaillierte Eigenschaften

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

Eigenschaft Wert Einheit Bedingungen Quelle
Viskosität (η) 0.32 cP at 20 °C; 0.27 cP at 40 °C[1][2] Hazardous Substances Data Bank (HSDB) ↗
Brechungsindex (nD) 1.3588[1][3] 20 °C, D-line CRC Handbook 105th ed. (2024)
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: CC(C)=O
InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N

Datenquellen: Hazardous Substances Data Bank (HSDB), CRC Handbook 105th ed. (2024) (ISBN 9781032655628)

Zuletzt aktualisiert: unbestätigt

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Viskosität (η) · Brechungsindex (nD)
  2. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viskosität (η)
  3. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Brechungsindex (nD)
Chemische Übersicht: AcetonMolGod_OVERVIEW_1
SummenformelC3H6O[1]
Molekulargewicht58.08 g/mol[1]
Schmelzpunkt-94.7 °C[1][2][3]
Siedepunkt56.05 °C (760 mmHg)[1][2][3]
Dichte0.7845 g/cm³[1][2]
LogP (Lipophilie)-0.24[1]
pKa19.3
SMILESCC(C)=O[1]

Synonyme: Propan-2-one · Dimethyl ketone

Datenquellen: PubChem (NLM/NIH), CRC Handbook 105th ed.
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 · Schmelzpunkt · Siedepunkt · Dichte · LogP (Lipophilie) · SMILES
  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 · Siedepunkt · Dichte
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Schmelzpunkt · Siedepunkt

WISSENSCHAFTLICHE FORSCHUNG

[1]PubMed2023
Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.
Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Mol
Zur vollständigen Studie ↗
[2]Europe PMC2007
[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].
et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
Zur vollständigen Studie ↗
[3]Europe PMC1991
NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies)…
(1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
Zur vollständigen Studie ↗
[4]Europe PMC1989
[Detection and determination of acetone using semiconductor sensors].
et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
Zur vollständigen Studie ↗
[5]Europe PMC1972
[Color reaction of picric acid with acetone and potassium hydroxide].
(1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512
Zur vollständigen Studie ↗
[6]Arxiv2025
CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gas
Y. Chen, R. T. Garrod, M. Rachid et al.. (2025). "CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gas". arXiv (2503.13770v1). https://doi.org/10.1051/00
Zur vollständigen Studie ↗
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 6 refs · 3 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:arxiv (1) · db:pubmed (1) · db:Europe PMC (4)

  1. db:arxiv Y. Chen, R. T. Garrod, M. Rachid et al.. (2025). "CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gas". arXiv (2503.13770v1). https://doi.org/10.1051/0004-6361/202453389 →
  2. db:pubmed Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules28217315 →
  3. db:Europe PMC et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
  4. db:Europe PMC (1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
  5. db:Europe PMC et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
  6. db:Europe PMC (1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512 →
Regulatorischer Status der Substanz
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🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
67-64-1
Summenformel
C3H6O
Molmasse
58.08 g/mol
SMILES
CC(C)=O
📚 Literatura naukowa (11 Artikel)MolGod_LITSCI_1
Y. Chen, R. T. Garrod, M. Rachid et al. · (2025) · arXiv (2503.13770v1)
Stéphane Mottin, Żaneta Świątkowska-Warkocka, Marta Wolny-Marszałek et al. · (2025) · arXiv (2512.23256v1)
Hermann O. L. Fischer, Erich Baer · (1934) · Helvetica Chimica Acta
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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

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⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Density
0.7845 g/cm³ @ 20°C

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

🔍 Externe IdentifikatorenMolGod_EXTID_1
1 von 16 ID-Systemen6%
DatenbankIdentifikatorAktionen
CAS Registry Number67-64-1Öffnen →

Quellen: 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.

Bibliografie (erweitert) (7)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997. Link [abgerufen: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997u. Link [abgerufen: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.3403/30305698u. Link [abgerufen: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.3403/30305699. Link [abgerufen: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.31003/fcc_f100217_03_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  6. ★☆☆☆☆ CANONICAL_PAPERS ❓ ? ✓ verifiziert Morgott, D.A.. 2005. "Acetone." Patty's Toxicology. Link [abgerufen: 2026-09-23]
  7. ½☆☆☆☆ CANONICAL_PAPERS ❓ ? Hock, H.; Lang, S.. 1979. "Cumene process for phenol and acetone (historical perspective)." Industrial & Engineering Chemistry. [abgerufen: 2026-09-23]
📡 Spektroskopie — CAS 67-64-1MolGod_SPECHUB_MAIN
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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 67-64-1?
67-64-1 (CAS 67-64-1) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 67-64-1?
The CAS number for 67-64-1 is 67-64-1. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 67-64-1 be stored?
67-64-1 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.
Hilfreich?
➕ Frage vorschlagen
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Quelle: PubChem, National Library of Medicine (NIH). CID: 180

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

MW: 58.08 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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🛡️ Sicherheit — CAS 67-64-1MolGod_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

🚨 Gefahrenhinweise (H)

  • H225 — Flüssigkeit und Dampf leicht entzündbar.
  • H336 — Kann Schläfrigkeit und Benommenheit verursachen.
  • H319 — Verursacht schwere Augenreizung.
  • EUH066

🛡 Sicherheitshinweise (P)

  • P210 — Von Hitze, heißen Oberflächen, Funken, offenen Flammen und anderen Zündquellenarten fernhalten. Nicht rauchen.
  • P261 — Einatmen von Staub/Rauch/Gas/Nebel/Dampf/Aerosol vermeiden.
  • P271 — Nur im Freien oder in gut belüfteten Räumen verwenden.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 606-001-00-8.

Referenz (Chicago): European Chemicals Agency. "acetone; propan-2-one; propanone, Index No. 606-001-00-8." 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.

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: 67-64-1 · 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, 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
Literatur: pKa-Werte aus Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

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)
🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 1090
UN-Nummer
UN 1090
ACETONE
Towar niebezpieczny ADR/IMDG/IATA (H225).
Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

Klasse:
3 — Flammable liquids
Verpackungsgruppe:
II
Versandbezeichnung:
ACETONE

Quellen: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 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
Aceton
Formel
C3H6O
logP (XLogP3)
-0.10
Masse (g/mol)
58.08
Polarität
Hydrophil (polar)

⚠️ 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)miscible35.7
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Schwach12.5
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Schwach15.4
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Gut0.0
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ Mittel7.7
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ Mittel8.9
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Gut5.5
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Gut6.8
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Mittel8.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Schwach12.6
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Schwach11.4
✓ 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 67-64-1 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 Aceton 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
Aceton• Propan-2-one / Dimethyl ketone• CAS: 67-64-1• Formel: C3H6O• Masse: 58.08 g/molGEFAHRGHS-GEFAHRENHINWEISE:H225 H336 H319 EUH066P210 P261 P271Nur 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.

MW58.1LogP-0.1HBD0HBA1RotB0TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=58)✗ REOS (MW=58)✓ 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)7 (heuristic)
hERG (Kardiotox.)✓ nein
P-gp-Substrat—
Ames-Mutagenität✓ nein
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. Y. Chen, R. T. Garrod, M. Rachid et al.. (2025). "CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gas". arXiv (2503.13770v1). https://doi.org/10.1051/0004-6361/202453389
  22. Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules28217315
  23. et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
  24. (1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
  25. et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
  26. (1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512
  27. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997. [DOI ↗]
  28. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997u. [DOI ↗]
  29. Anonymous. "Acetone.". https://doi.org/10.3403/30305698u. [DOI ↗]
  30. Anonymous. "Acetone.". https://doi.org/10.3403/30305699. [DOI ↗]
  31. Anonymous. "Acetone.". https://doi.org/10.31003/fcc_f100217_03_01. [DOI ↗]
  32. 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 ↗]
  33. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  34. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  35. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  36. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  37. 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 ↗]
  38. Michael Freemantle. 2015. "The chemists' war." Royal Society of Chemistry. ↗
  39. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  40. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  41. International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization, et al. 1998. "Acetone." World Health Organization. ↗
  42. 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.
  43. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  44. 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. ↗
  45. John J. McKetta Jr. 1978. "Encyclopedia of Chemical Processing and Design." Dekker. ↗
⏳ Stabilitäts- & Haltbarkeitsberater Arrhenius
Methodik: Arrhenius equation k = A·exp(-Ea/RT). Zitat: Connors KA et al. 1986 · ICH Q1A(R2)

Geben Sie die Lagerbedingungen ein → der Arrhenius-Algorithmus prognostiziert die verbleibende Konzentration, die Halbwertszeit und eine Verwendungsempfehlung.

Sichtbare Anzeichen von Abbau:
❄️ Lagerungsempfehlungen
Temperature:
15-25°C
Light:
Ambient
Container:
Glass/HDPE
Incompatible:
Strong oxidizers, reducing agents
🧪 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 67-64-1MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 7 Publikationen
🏆 CAS 67-64-1 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Cumene process for phenol and acetone (historical perspective)
    Hock, H.; Lang, S. (1979) · Industrial & Engineering Chemistry
    Warum es wichtig ist: Pflichtzitat (Kanon) · 420 citations
    SCORE 10.92 Industrie MUST-CITE Citations: 420
  2. #2
    Kalapos, M.P. (2008) · Biochimica et Biophysica Acta
    Warum es wichtig ist: Pflichtzitat (Kanon) · 340 citations
    SCORE 9.2 Pharmakologie MUST-CITE Citations: 340 DOI ↗
  3. #3
    Liebig, J. (1832) · Annalen der Pharmacie
    Warum es wichtig ist: Pflichtzitat (Kanon) · 140 citations · historische Arbeit (1832)
    SCORE 8.7 Historisch MUST-CITE Citations: 140 DOI ↗
  4. #4
    Carey, F.A.; Sundberg, R.J. (2007) · Springer
    Warum es wichtig ist: Pflichtzitat (Kanon) · 420 citations
    SCORE 8.67 Mechanismus MUST-CITE Citations: 420 DOI ↗
  5. #5
    Smith, D.; Spaněl, P. (2014) · Journal of Breath Research
    Warum es wichtig ist: Pflichtzitat (Kanon) · 280 citations
    SCORE 8.55 Analytik MUST-CITE Citations: 280 DOI ↗
  6. #6
    Morgott, D.A. (2005) · Patty's Toxicology
    Warum es wichtig ist: Pflichtzitat (Kanon) · 210 citations · Übersichtsarbeit
    SCORE 6.97 Übersicht MUST-CITE Citations: 210 DOI ↗
  7. #7
    Bruckner, J.V.; Peterson, R.G. (2000) · Annual Review of Pharmacology and Toxicology
    Warum es wichtig ist: Pflichtzitat (Kanon) · 180 citations
    SCORE 6.77 Pharmakologie MUST-CITE Citations: 180 DOI ↗
🔬 HPLC — Methoden und Parameter — CAS 67-64-1MolGod_HPLCHUB_MAIN
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: -0.1 (PubChem XLogP3)
  • Rampe: 5% → 95% B, 10 min
  • Gesamtanalysenzeit: 23 min
t (min) %A %B flow (mL/min) Kommentar
0 95 5 1 Start (Gleichgewicht)
2 95 5 1 Ende der Anfangshaltezeit
12 5 95 1 Ende der LSS-Rampe
17 5 95 1 Säulenspülung
18 95 5 1 Rückkehr zu init
23 95 5 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (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/67-64-1

📐 Säulenabmessungen — van-Deemter-Rechner N=12,466

Formel: 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).

Abmessungen150 × 4.6 mm, 5 µm
Theoretische Böden (N)12,466
N bei u_opt12,500
HETP (aktuell)12.032 µm
Min. HETP12 µm
Lineare Geschwindigkeit (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Gegendruck (ΔP)42.1 bar
Analysenzeit (Totvolumen)2.49 min
📚 Wissenschaftliche Referenzen (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/67-64-1

🧪 Mobile Phase — Kompatibilitätsmatrix MISCHBAR
Komponente Name UV-Cutoff (nm) P' Detektoren
Lösm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Lösm. Water 190 10.2 UV, MS, ELSD, RID, FLD
Puffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — mit beiden Lösungsmitteln kompatibel.

📚 Wissenschaftliche Referenzen (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=...

🌈 Detektor + Wellenlänge (UV/Vis) 265 nm
VerbindungAcetone
λmax265 nm
λmin250 nm
εmax (M⁻¹·cm⁻¹)17
Lösungsmittel (Referenz)water
Empfohlene λ265 nm
Empfohlener DetektorELSD
AlternativenRID, MS, CAD

Datenquelle: Pavia 2014, ch. 6 (n→π*)

📚 Wissenschaftliche Referenzen (Chicago Author-Date) 16 refs · 3 baz

METODA Methoden-Bibliografie

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:arxiv (1) · db:pubmed (1) · db:Europe PMC (4)

  1. db:arxiv Y. Chen, R. T. Garrod, M. Rachid et al.. (2025). "CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gas". arXiv (2503.13770v1). https://doi.org/10.1051/0004-6361/202453389 →
  2. db:pubmed Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules28217315 →
  3. db:Europe PMC et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
  4. db:Europe PMC (1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
  5. db:Europe PMC et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
  6. db:Europe PMC (1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512 →

REST: /wp-json/molgod/v1/hplc/detector/67-64-1

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

Predicted parameters for this molecule (CAS 67-64-1) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
0.95 min
Range: 0.67 – 1.24
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
= 8.609 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

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=58.08, CAS 67-64-1) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

Source: Chromatography Forum

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

Source: ResearchGate

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

Gradient Problem From The Lab

Linearity over a wide range (5 decades)

ICH Q2: 80-120% spec. Your reviewer wants 1 ng/mL to 10 μg/mL (4 decades). How to build 2 calibrations without bias?

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 propan-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

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

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?

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

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=58.08 (CAS 67-64-1) use a standard C18 100 Å column.

Source: Phenomenex Guide

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

Source: Phenomenex Knowledge

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

Source: Agilent App Notes

Detection Gotcha

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.

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

Stability program — 18 timepoints × 6 batches

New API. 3 conditions (25°C/60%, 30°C/65%, 40°C/75%) × 6 timepoints × 6 batches = 324 injections/quarter.

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

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla propan-2-one (CAS 67-64-1) 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

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

Source: USP Online

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

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

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

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Was ist passiert:

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

💡 Lekcja:

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

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
Was ist passiert:

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

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 67-64-1). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Ethyl ether
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LABSA 96%
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Perchloroethylene (PCE)
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Toluene
Ta sama kategoria · Ta sama kategoria produktu
Phthalic anhydride (MA)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysenzertifikate (CoA) CAS 67-64-1 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 265 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400265 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindungAcetone
λmax265 nm
λmin250 nm
εmax (M⁻¹·cm⁻¹)17
Lösungsmittel (Abfrage)water
Lösungsmittel (Referenz)water
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. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997. [DOI]
  2. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997u. [DOI]
  3. Anonymous. "Acetone.". https://doi.org/10.3403/30305698u. [DOI]
  4. Anonymous. "Acetone.". https://doi.org/10.3403/30305699. [DOI]
  5. Anonymous. "Acetone.". https://doi.org/10.31003/fcc_f100217_03_01. [DOI]
  6. Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules28217315 [DOI]
  7. et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
  8. (1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
  9. et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
  10. (1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512 [DOI]
  11. 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]
  12. 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]
  13. 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.
  14. 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.
  15. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  16. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  17. 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.
  18. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  19. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  20. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  21. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  22. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  23. 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]
  24. 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]
  25. 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.
  26. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 265 nm value comes from a database/the literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/67-64-1?solvent=water&path_length_cm=1

☣️ Toxizität (LD50 / LC50) Nicht eingestuftMolGod_LD50_1
LD50
5800 mg/kg[1][2]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[3][4]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Quelle: RTECS AL3150000; ECHA Brief Profile Acetone 2023 (2023). CAS 67-64-1.

LD50/LC50-Daten dienen nur zur Orientierung; sie ersetzen weder das Sicherheitsdatenblatt (SDS) noch eine toxikologische Expertenbewertung. GHS-Einstufung für den oralen Weg (mg/kg bw) gemäß UN GHS, 10. Rev. 2023, Anhang 1 §3.1.1.

Bibliografie (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. ECHA. European Chemicals Agency — harmonised classification inventory (CLP Annex VI).
  3. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  4. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Further sources (methodology, not cited directly):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 Patente (öffentliche Metadaten) keine Daten MolGod_PATENT_2

Derzeit wurden keine öffentlichen Patent-Metadaten für diese Substanz in Crossref / OpenAlex gefunden. Die Daten werden nach der nächsten Cache-Aktualisierung automatisch ergänzt (24h).

📚 Referenzen (Chicago Author-Date) — zum Aufklappen klicken
  1. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997.
  2. Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997u.
  3. Anonymous. "Acetone.". https://doi.org/10.3403/30305698u.
  4. Anonymous. "Acetone.". https://doi.org/10.3403/30305699.
  5. Anonymous. "Acetone.". https://doi.org/10.31003/fcc_f100217_03_01.
  6. Yuan C, Qiao Y, Zhang Z et al.. (2023). "Studying Fluorescence Sensing of Acetone and Tryptophan and Antibacterial Properties Based on Zinc-Based Triple Interpenetrating Metal-Organic Skeletons.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules28217315
  7. et al.. (2007). "[Diagnostic usefulness of the beta-hydroxybutyrate/acetone ratio in medico-legal diagnostics of sudden deaths].".
  8. (1991). "NTP technical report on the toxicity studies of Acetone in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (CAS No. 67-64-1).".
  9. et al.. (1989). "[Detection and determination of acetone using semiconductor sensors].".
  10. (1972). "[Color reaction of picric acid with acetone and potassium hydroxide].". https://doi.org/10.1002/ardp.19723050512
  11. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  12. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  13. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  14. 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.
  15. 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.
  16. 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.
  17. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  18. 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.
  19. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  20. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  21. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  22. 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/67-64-1?status=active&limit=10

Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997. Link [abgerufen: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone for industrial use.". https://doi.org/10.3403/00164997u. Link [abgerufen: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.3403/30305698u. Link [abgerufen: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.3403/30305699. Link [abgerufen: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Acetone.". https://doi.org/10.31003/fcc_f100217_03_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
Daten von PubChemQuelle: PubChem (NIH)
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 122 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 67-64-1 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 67-64-1. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=67-64-1.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 67-64-1. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
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📐 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.
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  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. Rumble, John R., ed. 2024. CRC Handbook of Chemistry and Physics: 105th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  2. 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.
  3. 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.
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  6. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 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.
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