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Eapearl Chemical

Tert-Butanol

TBA/2-Methyl-2-propanol

CAS 75-65-0 EC 200-889-7 C4H10O Alcohol CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v2 · 22.09.2026

Specification

Product Nametert-Butanol
Other NamesTBA/2-Methyl-2-propanol
CAS No.75-65-0
EINECS No.200-889-7
MFC4H10O
Molecular weight74.12
Purity99.0%
AppearanceColorless liquid
Density0.775g/mLat 25°C (lit.)
Melting point25.5°C (lit.)
Boiling point82.4°C (lit.)
Flashing point11 °C (closed cup)/52 °F

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
  • H332 Harmful if inhaled
  • H335 May cause respiratory irritation
  • H319 Causes serious eye irritation
Precautionary statements (2)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
  • P203 Obtain, read and follow all safety instructions before use

European Chemicals Agency. "2-methylpropan-2-ol; tert-butyl alcohol, Index No. 603-005-00-1." 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

Drum160 kg
IBC Drum1000 kg
ISO tank (20ft)18–20 m³
ISO tank (40ft)36-40 m³
Tert-Butanol
Tert-Butanol
Tert-Butanol
Tert-Butanol
Tert-Butanol

tert-Butanol (TBA), also known as 2-methyl-2-propanol, is a colorless, flammable liquid or crystalline solid with a camphor-like odor. It has the molecular formula C₄H₁₀O and is miscible with water, ethanol, ether and many organic solvents. It features high stability, low volatility and good solubility, making it a widely used industrial solvent, extractant and chemical intermediate.

It is mainly used in pharmaceuticals and cosmetics as a solvent and cosolvent for active ingredients, helping to improve drug stability and absorption. In organic synthesis, it serves as a key raw material for producing antioxidants, flavors, fragrances and synthetic resins. It is also widely applied in coatings, cleaning agents, and as a denaturant for ethanol.

In addition, tert-butanol is used in laboratory and industrial extraction processes due to its good phase separation and solubility properties. As a flammable chemical, it should be stored in a cool, well-ventilated area away from heat, open flames and strong oxidizers. With high purity and stable performance, tert-butanol is widely used in fine chemical, pharmaceutical and manufacturing industries.

Professional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable qualityProfessional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable qualityProfessional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable quality

Professional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable quality

Product Description

Tert-Butanol(TBA) , a high-purity tertiary alcohol, is a colorless, flammable liquid or crystalline solid with a characteristic camphor-like odor.

 It exhibits excellent solubility in water, alcohols, ethers, and most organic solvents, along with high chemical stability and low corrosiveness. 

TBA is known for its high octane value, low toxicity, and good volatility, making it a versatile industrial solvent and chemical intermediate. 

It is typically packaged in sealed, explosion-proof steel drums (160kg/200L) or ISO tanks to ensure safety and prevent leakage. 

All packaging complies with international hazardous material transport standards, with clear labeling for secure storage and handling.

TBA is widely used in multiple industries due to its unique properties. In the petrochemical sector, it serves as a key octane booster for gasoline and a raw material for

 producing methyl tert-butyl ether (MTBE) and ethyl tert-butyl ether (ETBE). As a solvent, it is applied in coatings, inks, adhesives, and cleaning agents, dissolving resins and

 improving formulation stability. In organic synthesis, TBA acts as an intermediate for manufacturing perfumes, pharmaceuticals, and plasticizers. Additionally, it functions as a denaturant

 for ethanol and a dehydrating agent in laboratory applications. Its high reactivity and compatibility make TBA an essential chemical in modern industrial production.

Professional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable quality

Professional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable quality

Delivery&Payment method

Professional solutions for tert-Butanol | Applications in solvent, chemical intermediate, pharmaceutical and industrial fields | Reliable quality

Frequently asked

In what packaging is tert-Butanol shipped?

Standard formats are Drum (160 kg), IBC Drum (1000 kg), ISO tank (20ft) (18–20 m³), ISO tank (40ft) (36-40 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for tert-Butanol?

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 99.0%. Tighter specifications are confirmed against the production batch before shipment.

Related products

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3D-Modell tert-Butanol, CAS 75-65-0, Summenformel C4H10O, molare Masse 74.12 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 75-65-0MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C4H10O
MW: 74.12 g/mol
CAS: 75-65-0
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: CC(C)(C)O

Zuletzt aktualisiert: unbestätigt

Chemische Übersicht: Tert-ButanolMolGod_OVERVIEW_1
SummenformelC4H10O[1]
Molekulargewicht74.12 g/mol[1]
Schmelzpunkt25.5 °C[1][2]
Siedepunkt82.3 °C[1][2]
Dichte0.8 g/cm³[1]
LogP (Lipophilie)0.5[1]
IUPAC-Name2-methylpropan-2-ol[1]
SMILESCC(C)(C)O[1]
InChIKeyDKGAVHZHDRPRBM-UHFFFAOYSA-N[1]

Synonyme: tert-Butanol · tert-Butyl alcohol · 75-65-0 · 2-Methyl-2-propanol · 2-Methylpropan-2-ol

Datenquellen: PubChem (NLM/NIH)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (2 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · Schmelzpunkt · Siedepunkt · Dichte · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Schmelzpunkt · Siedepunkt

WISSENSCHAFTLICHE FORSCHUNG

[1]Doaj2024
J. Pavlíček, G. Bogdanić, I. Wichterle. (2024). "Azeotropic Behavior of the 2-Methylpropan-2-ol + water + 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide System". Chemical and Biochemica
[2]Doaj2023
J. Pavlíček, G. Bogdanić, I. Wichterle. (2023). "Isothermal Vapor-liquid Equilibria in the 2-Propanol + Water and 2-Methylpropan-2-ol + Water Systems". Chemical and Biochemical Engineering Quarterly.
[3]Doaj2019
Aditya Rianjanu, Doni B. Nugroho, Ahmad Kusumaatmaja et al.. (2019). "A study of quartz crystal microbalance modified with polyvinyl acetate nanofiber to differentiate short-chain alcohol isomers". Se
[4]Doaj2017
Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko. (2017). "Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol". Acta Crystallographica Se
[5]Doaj2015
Hyun Sik Park, Ji Yeon Ryu, Junseong Lee. (2015). "Crystal structure of 1-(5-amino-2H-tetrazol-2-yl)-2-methylpropan-2-ol". Acta Crystallographica Section E: Crystallographic Communications. https://do
[6]Doaj2005
Dumitrescu Vasile, Pântea Octav. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society. https://doi.org/10.2298/JSC051131
[7]Doaj2005
VASILE DUMITRESCU, OCTAV PÂNTEA. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society.
[8]Europe PMC1997
(1997). "NTP technical report on toxicity studies of t-butyl alcohol (CAS No. 75-65-0). Administered by inhalation to F344/N rats and B6C3F1 mice.".
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 18 refs · 3 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:doaj (7) · db:Europe PMC (2) · db:crossref (9)

  1. db:doaj J. Pavlíček, G. Bogdanić, I. Wichterle. (2024). "Azeotropic Behavior of the 2-Methylpropan-2-ol + water + 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide System". Chemical and Biochemical Engineering Quarterly. https://doi.org/10.15255/CABEQ.2023.2219
  2. db:doaj J. Pavlíček, G. Bogdanić, I. Wichterle. (2023). "Isothermal Vapor-liquid Equilibria in the 2-Propanol + Water and 2-Methylpropan-2-ol + Water Systems". Chemical and Biochemical Engineering Quarterly. https://doi.org/10.15255/CABEQ.2022.2100
  3. db:doaj Aditya Rianjanu, Doni B. Nugroho, Ahmad Kusumaatmaja et al.. (2019). "A study of quartz crystal microbalance modified with polyvinyl acetate nanofiber to differentiate short-chain alcohol isomers". Sensing and Bio-Sensing Research. https://doi.org/10.1016/j.sbsr.2019.100294
  4. db:doaj Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko. (2017). "Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S205698901700843X
  5. db:doaj Hyun Sik Park, Ji Yeon Ryu, Junseong Lee. (2015). "Crystal structure of 1-(5-amino-2H-tetrazol-2-yl)-2-methylpropan-2-ol". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989015023713
  6. db:doaj Dumitrescu Vasile, Pântea Octav. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society. https://doi.org/10.2298/JSC0511313D
  7. db:doaj VASILE DUMITRESCU, OCTAV PÂNTEA. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society.
  8. db:Europe PMC (1997). "NTP technical report on toxicity studies of t-butyl alcohol (CAS No. 75-65-0). Administered by inhalation to F344/N rats and B6C3F1 mice.".
  9. db:crossref Pandharinath S. Nikam, Tukaram R. Mahale, Mehdi Hasan. (1996). "Density and Viscosity of Binary Mixtures of Ethyl Acetate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at (298.15, 303.15, and 308.15) K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960090g
  10. db:crossref Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. (1996). "Density and Viscosity of Mixtures of Dimethyl Sulfoxide + Methanol, +Ethanol, +Propan-1-ol, +Propan-2-ol, +Butan-1-ol, +2-Methylpropan-1-ol, and +2-Methylpropan-2-ol at 298.15 K and 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je9600358
  11. db:crossref Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. (1995). "Density and Viscosity of Mixtures of Nitrobenzene with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at 298.15 and 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00020a044
  12. db:Europe PMC (1995). "NTP Toxicology and Carcinogenesis Studies of t -Butyl Alcohol (CAS No. 75-65-0) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies).".
  13. db:crossref Jan Zielkiewicz. (1994). "(Vapour + liquid) equilibria in (heptane + propan-2-ol or butan-1-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol or pentan-1-ol) at the temperature 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1109
  14. db:crossref Jan Zielkiewicz. (1994). "Excess volumes of (heptane + propan-2-ol or butan-1-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol or pentan-1-ol) at the temperature 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1112
  15. db:crossref V. Rodrı́guez, H. Artigas, C. Lafuente et al.. (1994). "Excess volumes of (1,2-dichloroethane or 1,2-dibromoethane + butan-1-ol or butan-2-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol) at the temperatures 298.15 K and 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1136
  16. db:crossref Isamu Nagata, Kazuhiro Tamura. (1989). "Excess molar enthalpies of (butan-2-ol + acetonitrile), (2-methylpropan-2-ol + acetonitrile or benzene), (acetonitrile + benzene), and {butan-2-ol or 2-methylpropan-2-ol + (acetonitrile + benzene)}". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(89)90154-7
  17. db:crossref Isamu Nagata. (1989). "Isothermal (vapour+liquid) equilibria of (2-methylpropan-2-ol+acetonitrile) and (2-methylpropan-2-ol+acetonitrile+benzene)". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(89)90011-6
  18. db:crossref R. Alonso, R. Guerrero, J.A. Corrales. (1988). "Excess molar enthalpies of (methylcyclohexane+an alkanol) at 323.15 K II. Results for 2-methylpropan-1-ol, butan-2-ol, and 2-methylpropan-2-ol". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90022-5
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
75-65-0
Summenformel
C4H10O
Molmasse
74.12 g/mol
IUPAC-Name (EN)
2-methylpropan-2-ol
SMILES
CC(C)(C)O
InChIKey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
📚 Literatura naukowa (12 Artikel)MolGod_LITSCI_1
Dumitrescu Vasile, Pântea Octav · (2005) · Journal of the Serbian Chemical Society
J. Pavlíček, G. Bogdanić, I. Wichterle · (2024) · Chemical and Biochemical Engineering Quarterly
Hyun Sik Park, Ji Yeon Ryu, Junseong Lee · (2015) · Acta Crystallographica Section E: Crystallographic Communications
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📡 Data sourcesMolGod_SOURCES_1

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

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⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
82.4
Temp. topnienia
25.2
Density
0.785

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

🔍 Externe IdentifikatorenMolGod_EXTID_1
13 von 16 ID-Systemen81%
DatenbankIdentifikatorAktionen
CAS Registry Number75-65-0Öffnen →
PubChem CID6386[1]Öffnen →
InChIKeyDKGAVHZHDRPRBM-UHFFFAOYSA-N[1]Öffnen →
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3[1]
SMILESCC(C)(C)O[1]
EC Number200-889-7[2]Öffnen →
ChEMBLCHEMBL16502[3]Öffnen →
DrugBankDB03900Öffnen →
HMDBHMDB0031456Öffnen →
ChemSpider6146[4]Öffnen →
MeSH UID (NLM)D020002Öffnen →
UNII (FDA)MD83SFE959Öffnen →
WikiData QIDQ285790Öffnen →

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📚 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
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  4. ChemSpider. Royal Society of Chemistry, chemical structure database. dotyczy: ChemSpider

Dalsza literatura

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

Bibliografie (erweitert) (5)

  1. ★★★★☆ OPENLIBRARY 🔓 OFFEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. Link [abgerufen: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Li, Peiran, Wang, Xue, Chen, Yaling, Yin, Tianxiang, Shen, Weiguo. 2020. "Thermodynamic properties and structure transition in {water + tert-butanol} and {water + tert-butanol + iso-butanol} solutions." Thermochimica Acta 686: 178548. https://doi.org/10.1016/j.tca.2020.178548. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Pawignya, Harsa, Kusworo, Tutuk Djoko, Pramudono, Bambang. 2019. "Synthesis of Surfactant Tert-Butyl Glycosides from Glucose and Tert-Butanol." Reaktor 18 (04): 202-208. https://doi.org/10.14710/reaktor.18.04.202-208. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Wisniak, Jaime, Tamir, Abraham. 1975. "Vapor-liquid equilibriums of sec-butanol-isobutanol, sec-butanol-tert-butanol, and isobutanol-tert-butanol systems." Journal of Chemical & Engineering Data 20 (4): 388-391. https://doi.org/10.1021/je60067a009. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Isobaric VaporLiquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa.". https://doi.org/10.1021/acs.jced.7b01021.s001. Link [abgerufen: 2026-09-23] CC0 (metadata)
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Strukturelle EigenschaftenMolGod_STRUCT3D_1

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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 75-65-0?
75-65-0 (CAS 75-65-0) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 75-65-0?
The CAS number for 75-65-0 is 75-65-0. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 75-65-0 be stored?
75-65-0 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: 6386

🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

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

MW: 74.12 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
Ähnliche MolekülstrukturenMolGod_SIMSTR_1

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③ Lösungsmittel

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ComputerchemieMolGod_COMPCHEM_1

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🛡️ Sicherheit — CAS 75-65-0MolGod_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.
  • H332 — Gesundheitsschädlich bei Einatmen.
  • H335 — Kann die Atemwege reizen.
  • H319 — Verursacht schwere Augenreizung.

🛡 Sicherheitshinweise (P)

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

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 603-005-00-1.

Referenz (Chicago): European Chemicals Agency. "2-methylpropan-2-ol; tert-butyl alcohol, Index No. 603-005-00-1." 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: 75-65-0 · 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 CHEMBL16502 ↗

Bibliografie (erweitert) (5)

  1. ★★★★☆ OPENLIBRARY 🔓 OFFEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. Link [abgerufen: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Li, Peiran, Wang, Xue, Chen, Yaling, Yin, Tianxiang, Shen, Weiguo. 2020. "Thermodynamic properties and structure transition in {water + tert-butanol} and {water + tert-butanol + iso-butanol} solutions." Thermochimica Acta 686: 178548. https://doi.org/10.1016/j.tca.2020.178548. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Pawignya, Harsa, Kusworo, Tutuk Djoko, Pramudono, Bambang. 2019. "Synthesis of Surfactant Tert-Butyl Glycosides from Glucose and Tert-Butanol." Reaktor 18 (04): 202-208. https://doi.org/10.14710/reaktor.18.04.202-208. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Wisniak, Jaime, Tamir, Abraham. 1975. "Vapor-liquid equilibriums of sec-butanol-isobutanol, sec-butanol-tert-butanol, and isobutanol-tert-butanol systems." Journal of Chemical & Engineering Data 20 (4): 388-391. https://doi.org/10.1021/je60067a009. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Isobaric VaporLiquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa.". https://doi.org/10.1021/acs.jced.7b01021.s001. Link [abgerufen: 2026-09-23] CC0 (metadata)
🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 1120
UN-Nummer
UN 1120
UN-Nummer gemäß angegebener Quelle. Transportklasse und Verpackungsgruppe vor dem Versand in ADR Tabelle A / UN-Modellvorschriften prüfen. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

Klasse:
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🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
tert-Butanol
Formel
C4H10O
logP (XLogP3)
0.50
Masse (g/mol)
74.12
Polarität
Mäßig

⚠️ GC-Schätzung (Hoftyzer–Van Krevelen). Keine HSP-Literaturdaten für diese CAS — Genauigkeit ±2 MPa½. Experimentell verifizieren.

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

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)miscible
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetonebrak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSObrak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THFbrak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexanebrak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluenebrak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 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 75-65-0 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
2 3 0
Gesundheit: 2/4
Entflammbarkeit: 3/4
Reaktivität: 0/4
Gemäß NFPA 704 / berechnet aus H-Sätzen

Prüfen Sie, ob tert-Butanol 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
Tert-Butanol• tert-Butyl alcohol / 2-Methyl-2-propanol• IUPAC: 2-methylpropan-2-ol• CAS: 75-65-0• EC: 200-889-7• Formel: C4H10O• Masse: 74.12 g/molGEFAHRGHS-GEFAHRENHINWEISE:H225 H332 H335 H319P203 P210Nur 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.

MW74.1LogP0.5HBD1HBA1RotB0TPSA20.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=74)✗ REOS (MW=74)✓ 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)
⚠ 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. J. Pavlíček, G. Bogdanić, I. Wichterle. (2024). "Azeotropic Behavior of the 2-Methylpropan-2-ol + water + 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide System". Chemical and Biochemical Engineering Quarterly. https://doi.org/10.15255/CABEQ.2023.2219
  22. J. Pavlíček, G. Bogdanić, I. Wichterle. (2023). "Isothermal Vapor-liquid Equilibria in the 2-Propanol + Water and 2-Methylpropan-2-ol + Water Systems". Chemical and Biochemical Engineering Quarterly. https://doi.org/10.15255/CABEQ.2022.2100
  23. Aditya Rianjanu, Doni B. Nugroho, Ahmad Kusumaatmaja et al.. (2019). "A study of quartz crystal microbalance modified with polyvinyl acetate nanofiber to differentiate short-chain alcohol isomers". Sensing and Bio-Sensing Research. https://doi.org/10.1016/j.sbsr.2019.100294
  24. Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko. (2017). "Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S205698901700843X
  25. Hyun Sik Park, Ji Yeon Ryu, Junseong Lee. (2015). "Crystal structure of 1-(5-amino-2H-tetrazol-2-yl)-2-methylpropan-2-ol". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989015023713
  26. Dumitrescu Vasile, Pântea Octav. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society. https://doi.org/10.2298/JSC0511313D
  27. VASILE DUMITRESCU, OCTAV PÂNTEA. (2005). "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol". Journal of the Serbian Chemical Society.
  28. (1997). "NTP technical report on toxicity studies of t-butyl alcohol (CAS No. 75-65-0). Administered by inhalation to F344/N rats and B6C3F1 mice.".
  29. Pandharinath S. Nikam, Tukaram R. Mahale, Mehdi Hasan. (1996). "Density and Viscosity of Binary Mixtures of Ethyl Acetate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at (298.15, 303.15, and 308.15) K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960090g
  30. Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. (1996). "Density and Viscosity of Mixtures of Dimethyl Sulfoxide + Methanol, +Ethanol, +Propan-1-ol, +Propan-2-ol, +Butan-1-ol, +2-Methylpropan-1-ol, and +2-Methylpropan-2-ol at 298.15 K and 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je9600358
  31. Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. (1995). "Density and Viscosity of Mixtures of Nitrobenzene with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at 298.15 and 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00020a044
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  33. Jan Zielkiewicz. (1994). "(Vapour + liquid) equilibria in (heptane + propan-2-ol or butan-1-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol or pentan-1-ol) at the temperature 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1109
  34. Jan Zielkiewicz. (1994). "Excess volumes of (heptane + propan-2-ol or butan-1-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol or pentan-1-ol) at the temperature 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1112
  35. V. Rodrı́guez, H. Artigas, C. Lafuente et al.. (1994). "Excess volumes of (1,2-dichloroethane or 1,2-dibromoethane + butan-1-ol or butan-2-ol or 2-methylpropan-1-ol or 2-methylpropan-2-ol) at the temperatures 298.15 K and 313.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1006/jcht.1994.1136
  36. Isamu Nagata, Kazuhiro Tamura. (1989). "Excess molar enthalpies of (butan-2-ol + acetonitrile), (2-methylpropan-2-ol + acetonitrile or benzene), (acetonitrile + benzene), and {butan-2-ol or 2-methylpropan-2-ol + (acetonitrile + benzene)}". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(89)90154-7
  37. Isamu Nagata. (1989). "Isothermal (vapour+liquid) equilibria of (2-methylpropan-2-ol+acetonitrile) and (2-methylpropan-2-ol+acetonitrile+benzene)". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(89)90011-6
  38. R. Alonso, R. Guerrero, J.A. Corrales. (1988). "Excess molar enthalpies of (methylcyclohexane+an alkanol) at 323.15 K II. Results for 2-methylpropan-1-ol, butan-2-ol, and 2-methylpropan-2-ol". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90022-5
  39. International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization.
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  41. Li, Peiran, Wang, Xue, Chen, Yaling, Yin, Tianxiang, Shen, Weiguo. 2020. "Thermodynamic properties and structure transition in {water + tert-butanol} and {water + tert-butanol + iso-butanol} solutions." Thermochimica Acta 686: 178548. https://doi.org/10.1016/j.tca.2020.178548. [DOI ↗]
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  48. "Isobaric VaporLiquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa." DOI: 10.1021/acs.jced.7b01021.s001. [DOI ↗]
  49. Anonymous. "Corn-Stalk Chemical Looping Combustion Using tert-Butanol Waste Solution.". https://doi.org/10.1021/acs.energyfuels.8b03948.s001. [DOI ↗]
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  51. 1995. "NTP Toxicology and Carcinogenesis Studies of t -Butyl Alcohol (CAS No. 75-65-0) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies)."
  52. Perica Bošković, Vesna Sokol, Ante Prkić et al. 2014. "Conductometric Study of Sodium Chloride in Aqueous 2- methylpropan-2-ol of Mass Fraction 0.10, 0.30, 0.50, 0.70, 0.80 and 0.90." International Journal of Electrochemical Science. DOI: 10.1016/S1452-3981(23)08032-X. [DOI ↗]
  53. 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 ↗]
  54. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  55. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  56. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  57. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  58. 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 ↗]
  59. Dumitrescu Vasile, Pântea Octav. 2005. "Viscosities of binary mixtures of toluene with butan-1-ol and 2-methylpropan-2-ol." Journal of the Serbian Chemical Society. DOI: 10.2298/JSC0511313D. [DOI ↗]
  60. Pandharinath S. Nikam, Tukaram R. Mahale, Mehdi Hasan. 1996. "Density and Viscosity of Binary Mixtures of Ethyl Acetate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at (298.15, 303.15, and 308.15) K." Journal of Chemical & Engineering Data. DOI: 10.1021/je960090g. [DOI ↗]
  61. Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. 1996. "Density and Viscosity of Mixtures of Dimethyl Sulfoxide + Methanol, +Ethanol, +Propan-1-ol, +Propan-2-ol, +Butan-1-ol, +2-Methylpropan-1-ol, and +2-Methylpropan-2-ol at 298.15 K and 303.15 K." Journal of Chemical & Engineering Data. DOI: 10.1021/je9600358. [DOI ↗]
  62. Pandharinath S. Nikam, Meera C. Jadhav, Mehdi Hasan. 1995. "Density and Viscosity of Mixtures of Nitrobenzene with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol at 298.15 and 303.15 K." Journal of Chemical & Engineering Data. DOI: 10.1021/je00020a044. [DOI ↗]
  63. Bernatová, Svatoslava; Wichterle, Ivan. 2001. "Isothermal vapour–liquid equilibrium in the binary tert-butanol or 2,2,4-trimethylpentane+1-tert-butoxy-2-propanol, and in the ternary tert-butanol+2,2,4-trimethylpentane+1-tert-butoxy-2-propanol systems." Fluid Phase Equilibria. DOI: 10.1016/s0378-3812(01)00574-x. [DOI ↗]
  64. WISNIAK, JAIME; TAMIR, ABRAHAM. 1975. "ChemInform Abstract: VAPOR‐LIQUID EQUILIBRIA OF SEC.‐BUTANOL‐ISOBUTANOL, SEC‐BUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐N‐BUTANOL, AND ISOPROPANOL‐SEC.‐BUTANOL SYSTEMS. TERNARY VAPOR‐LIQUID EQUILIBRIA FOR SYSTEM N‐BUTANOL‐SEC.‐BUTANOL‐TERT.‐BUTANOL." Chemischer Informationsdienst. DOI: 10.1002/chin.197551094. [DOI ↗]
  65. WISNIAK, JAIME, TAMIR, ABRAHAM. 1975. "ChemInform Abstract: VAPOR‐LIQUID EQUILIBRIA OF SEC.‐BUTANOL‐ISOBUTANOL, SEC‐BUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐N‐BUTANOL, AND ISOPROPANOL‐SEC.‐BUTANOL SYSTEMS. TERNARY VAPOR‐LIQUID EQUILIBRIA FOR SYSTEM N‐BUTANOL‐SEC.‐BUTANOL‐TERT.‐BUTANOL." Chemischer Informationsdienst 6 (51). https://doi.org/10.1002/chin.197551094. [DOI ↗]
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  67. J. Pavlíček, G. Bogdanić, I. Wichterle. 2024. "Azeotropic Behavior of the 2-Methylpropan-2-ol + water + 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide System." Chemical and Biochemical Engineering Quarterly. DOI: 10.15255/CABEQ.2023.2219. [DOI ↗]
  68. J. Pavlíček, G. Bogdanić, I. Wichterle. 2023. "Isothermal Vapor-liquid Equilibria in the 2-Propanol + Water and 2-Methylpropan-2-ol + Water Systems." Chemical and Biochemical Engineering Quarterly. DOI: 10.15255/CABEQ.2022.2100. [DOI ↗]
  69. Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko. 2017. "Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol." Acta Crystallographica Section E: Crystallographic Communications. DOI: 10.1107/S205698901700843X. [DOI ↗]
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  71. Hyun Sik Park, Ji Yeon Ryu, Junseong Lee. 2015. "Crystal structure of 1-(5-amino-2H-tetrazol-2-yl)-2-methylpropan-2-ol." Acta Crystallographica Section E: Crystallographic Communications. DOI: 10.1107/S2056989015023713. [DOI ↗]
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  78. 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.
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🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

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📚 Überblick über die wissenschaftliche Literatur — CAS 75-65-0MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 8 Publikationen
🏆 CAS 75-65-0 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Aditya Rianjanu, Doni B. Nugroho, Ahmad Kusumaatmaja et al. (2019) · Sensing and Bio-Sensing Research
    Warum es wichtig ist: Open access
    SCORE 10.04 Mechanismus Citations: 26 Open Access DOI ↗
  2. #2
    J. Pavlíček, G. Bogdanić, I. Wichterle (2023) · Chemical and Biochemical Engineering Quarterly
    Warum es wichtig ist: Aktuell (2023) · open access
    SCORE 7.58 Mechanismus Citations: 2 Open Access DOI ↗
  3. #3
    Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko (2017) · Acta Crystallographica Section E: Crystallographic Communications
    Warum es wichtig ist: Open access
    SCORE 7.38 Mechanismus Citations: 2 Open Access DOI ↗
  4. #4
    Hyun Sik Park, Ji Yeon Ryu, Junseong Lee (2015) · Acta Crystallographica Section E: Crystallographic Communications
    Warum es wichtig ist: Open access
    SCORE 5.35 Mechanismus Open Access DOI ↗
  5. #5
    Isamu Nagata, Kazuhiro Tamura (1989) · The Journal of Chemical Thermodynamics
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3.24 Mechanismus Citations: 11 DOI ↗
  6. #6
    R. Alonso, R. Guerrero, J.A. Corrales (1988) · The Journal of Chemical Thermodynamics
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3 Mechanismus Citations: 9 DOI ↗
  7. #7
    (1995)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 2.86 Industrie Citations: 8 PubMed ↗
  8. #8
    (1997)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 2.1 Pharmakologie Citations: 4 PubMed ↗
🔬 HPLC — Methoden und Parameter — CAS 75-65-0MolGod_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: 0.5 (PubChem XLogP3)
  • Rampe: 9% → 95% B, 10 min
  • Gesamtanalysenzeit: 23 min
t (min) %A %B flow (mL/min) Kommentar
0 91 9 1 Start (Gleichgewicht)
2 91 9 1 Ende der Anfangshaltezeit
12 5 95 1 Ende der LSS-Rampe
17 5 95 1 Säulenspülung
18 91 9 1 Rückkehr zu init
23 91 9 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/75-65-0

📐 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/75-65-0

🧪 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=...

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

Predicted parameters for this molecule (CAS 75-65-0) 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
= 6.746 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

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

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=74.12, CAS 75-65-0) 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

Incorrect integration — publication rejected

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.
Lesson learned (Kasia M., PhD Analytical Chemistry, UJ, 2025-06-03):
Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

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 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

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 2-methylpropan-2-ol (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

Column Choice Dilemma

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 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

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

Source: Agilent App Notes

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=74.12 (CAS 75-65-0) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 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

Lifetime management w GMP lab

Column after 1200 injections — peak shape degrades. When to replace it? How to document „column worthiness"?

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

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 2-methylpropan-2-ol (CAS 75-65-0) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

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

Source: FDA Guidance

Prep Mistakes That Ruined The Run

Dissolving the sample — in what?

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

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.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Was ist passiert:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Ask about this method

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

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

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 75-65-0). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
2-Methyl-1,3-Propanediol (MPO)
Ta sama kategoria · Ta sama kategoria produktu
PEG (350/400/600/800/1000/2000)
Ta sama kategoria · Ta sama kategoria produktu
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysenzertifikate (CoA) CAS 75-65-0 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
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Bibliografie (erweitert) (5)

  1. ★★★★☆ OPENLIBRARY 🔓 OFFEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. Link [abgerufen: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Li, Peiran, Wang, Xue, Chen, Yaling, Yin, Tianxiang, Shen, Weiguo. 2020. "Thermodynamic properties and structure transition in {water + tert-butanol} and {water + tert-butanol + iso-butanol} solutions." Thermochimica Acta 686: 178548. https://doi.org/10.1016/j.tca.2020.178548. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Pawignya, Harsa, Kusworo, Tutuk Djoko, Pramudono, Bambang. 2019. "Synthesis of Surfactant Tert-Butyl Glycosides from Glucose and Tert-Butanol." Reaktor 18 (04): 202-208. https://doi.org/10.14710/reaktor.18.04.202-208. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Wisniak, Jaime, Tamir, Abraham. 1975. "Vapor-liquid equilibriums of sec-butanol-isobutanol, sec-butanol-tert-butanol, and isobutanol-tert-butanol systems." Journal of Chemical & Engineering Data 20 (4): 388-391. https://doi.org/10.1021/je60067a009. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Isobaric VaporLiquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa.". https://doi.org/10.1021/acs.jced.7b01021.s001. Link [abgerufen: 2026-09-23] CC0 (metadata)
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 121 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 75-65-0 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. PubChem. n.d. PubChem Compound Summary: CAS 75-65-0. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
  2. NIST. n.d. NIST Chemistry WebBook: CAS 75-65-0. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=75-65-0.
  3. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 75-65-0. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  4. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.

📐 Standards / 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.

📄 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.

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