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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
v1 · 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

🧬 Wizualizator molekuły 3D
Ładowanie molekuły...
Model 3D tert-Butanol, CAS 75-65-0, wzór sumaryczny C4H10O, masa molowa 74.12 g/mol

Dane transkrybowane z rejestrów regulacyjnych i literatury fachowej, z podaniem źródła i wydania. Nie zastępują karty charakterystyki dostawcy. Pola bez zapisanego źródła oznaczone jako takie.

📊 Dane fizykochemiczne — CAS 75-65-0MolGod_PROPHUB_MAIN
📊 Właściwości fizykochemiczne

Szybki przegląd

Wzór: C4H10O
MW: 74.12 g/mol
CAS: 75-65-0
🔬 Właściwości zaawansowane

Identyfikatory chemiczne

SMILES: CC(C)(C)O

Ostatnia aktualizacja: niepotwierdzona

Przegląd chemiczny: Tert-ButanolMolGod_OVERVIEW_1
Wzór sumarycznyC4H10O[1]
Masa cząsteczkowa74.12 g/mol[1]
Temperatura topnienia25.5 °C[1][2]
Temperatura wrzenia82.3 °C[1][2]
Density0.8 g/cm³[1]
LogP (lipofilowość)0.5[1]
Nazwa IUPAC2-methylpropan-2-ol[1]
SMILESCC(C)(C)O[1]
InChIKeyDKGAVHZHDRPRBM-UHFFFAOYSA-N[1]

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

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

📚 Naukowe referencje (Chicago Author-Date) (2 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Wzór sumaryczny · Masa cząsteczkowa · Temperatura topnienia · Temperatura wrzenia · Density · LogP (lipofilowość) · Nazwa IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Temperatura topnienia · Temperatura wrzenia

BADANIA NAUKOWE

[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.".
📚 Naukowe referencje (Chicago Author-Date) 18 refs · 3 baz

MOLECULE Bibliografia per-CAS (live z 13+ baz)

Źródła: 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
Status regulacyjny substancji
Ta substancja podlega wymogom regulacyjnym: gospodarka odpadami niebezpiecznymi (BDO). Szczegoly w sekcji "Status regulacyjny (REACH/ECHA/CLP)" oraz na karcie SDS. Informacja regulacyjna — nie ogranicza zakupu w sklepie.
🧮 Kalkulator stechiometrycznyMolGod_STOICH_1
🧪 Dane chemiczneMolGod_CHEMDATA_1
Numer CAS
75-65-0
Wzór sumaryczny
C4H10O
Masa molowa
74.12 g/mol
Nazwa IUPAC (EN)
2-methylpropan-2-ol
SMILES
CC(C)(C)O
InChIKey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
📚 Literatura naukowa (12 artykuł)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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📈 Oś czasu publikacji
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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
Temp. wrzenia
82.4
Temp. topnienia
25.2
Density
0.785

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

🔍 Identyfikatory zewnętrzneMolGod_EXTID_1
13 z 16 systemów ID81%
BazaIdentyfikatorAkcje
CAS Registry Number75-65-0Otwórz →
PubChem CID6386[1]Otwórz →
InChIKeyDKGAVHZHDRPRBM-UHFFFAOYSA-N[1]Otwórz →
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3[1]
SMILESCC(C)(C)O[1]
EC Number200-889-7[2]Otwórz →
ChEMBLCHEMBL16502[3]Otwórz →
DrugBankDB03900Otwórz →
HMDBHMDB0031456Otwórz →
ChemSpider6146[4]Otwórz →
MeSH UID (NLM)D020002Otwórz →
UNII (FDA)MD83SFE959Otwórz →
WikiData QIDQ285790Otwórz →

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

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

Dalsza literatura

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

Bibliografia (rozszerzona) (5)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. link [dostep: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
📡 Spektroskopia — CAS 75-65-0MolGod_SPECHUB_MAIN
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Wlasciwosci strukturalneMolGod_STRUCT3D_1

Ladowanie danych strukturalnych...

❓ Najczęstsze pytania (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).
Pomocne?
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.
Pomocne?
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.
Pomocne?
➕ Zaproponuj pytanie
Pobierz pliki strukturyMolGod_STRDL_1

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Zrodlo: PubChem, National Library of Medicine (NIH). CID: 6386

🔄 Konwerter jednostek stężeń LIVE MolGod_UNITCONV_1

Wpisz stężenie tert-Butanol w dowolnej jednostce — reszta obliczy się automatycznie.

MW: 74.12 g/mol · IUPAC Gold Book ↗

⚗️ Wzory konwersji + cytacje (per formuła)
KonwersjaWzórDokładnośćŹródło
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografia (8 źródeł autorytatywnych)
  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
Podobne struktury molekularneMolGod_SIMSTR_1

Ladowanie podobnych struktur...

Wyjasnienia naukoweMolGod_EDU3D_1

Automatycznie wygenerowane wyjasnienia na podstawie wlasciwosci molekularnych i oznaczen GHS. Zrodlo: dane PubChem + klasyfikacja CLP/GHS.

Czasteczka umiarkowanie polarna

LogP = 0.50 wskazuje na rownowage miedzy hydrofilowoscia a lipofilowoscia. Czasteczka moze rozpuszczac sie zarowno w wodzie, jak i w niektorych rozpuszczalnikach organicznych.

Interpretacja na podstawie XLogP3 (PubChem)
Mala czasteczka

Masa molowa 74.12 g/mol klasyfikuje ten zwiazek jako mala czasteczke. Male czasteczki czesto sa lotne, latwiej penetruja bariery biologiczne i moga wykazywac wyzsze cisnienie pary.

Klasyfikacja wg masy molowej
Ciecz wysoce latwopalna

Temperatura zaplonu ponizej 23 deg.C (temperatura wrzenia > 35 deg.C). Molekuly tej substancji latwiej ulegaja utlenieniu egzotermicznemu z powodu obecnosci grup funkcyjnych podatnych na oderwanie atomu wodoru lub rozerwanie slabych wiazan C-H.

Klasyfikacja GHS/CLP, kod H225
Substancja moze powodowac podraznienie drog oddechowych

Czasteczka w postaci pary lub aerozolu dziala drazniaco na blone sluzowa nosa, gardla i pluc.

Klasyfikacja GHS/CLP, kod H335
Substancja draznaca oczy

Kontakt z oczami wywoluje podraznienie. Czasteczka interaguje z bialkami rogowki lub blony sluzowej, wywolujac odpowiedz zapalna.

Klasyfikacja GHS/CLP, kod H319
🧪 Kreator przygotowania roztworu WIZARD MolGod_PREP_1
① Wybierz stężenie
② Objętość docelowa
③ Rozpuszczalnik

Obliczenia wg: IUPAC Gold Book ↗, Merck ↗

Chemia obliczeniowaMolGod_COMPCHEM_1

Ladowanie danych obliczeniowych...

🛡️ Bezpieczeństwo — CAS 75-65-0MolGod_SAFEHUB_MAIN
Informacja o ograniczeniach danych. Informacje dotyczące bezpieczeństwa zawarte na tej stronie mają charakter informacyjny i nie zastępują pełnej karty charakterystyki (SDS). Przed użyciem produktu zapoznaj się z aktualną kartą charakterystyki producenta oraz wytycznymi GHS/CLP. Klasyfikacja CLP dotyczy czystej substancji bulk, nie preparatów handlowych.

Klasyfikacja GHS/CLP — Rozporządzenie (WE) nr 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Niebezpieczeństwo (Danger)
GHS02 — Łatwopalne
GHS02 Łatwopalne
GHS07 — Drażniące / szkodliwe
GHS07 Drażniące / szkodliwe

🚨 Zwroty wskazujące rodzaj zagrożenia (H)

  • H225 — Wysoce łatwopalna ciecz i pary
  • H332 — Działa szkodliwie w następstwie wdychania
  • H335 — Może powodować podrażnienie dróg oddechowych
  • H319 — Działa drażniąco na oczy

🛡 Zwroty określające środki ostrożności (P)

  • P210 — Przechowywać z dala od źródeł ciepła, gorących powierzchni, źródeł iskrzenia, otwartego ognia i innych źródeł zapłonu. Nie palić
  • P203 — Przed użyciem uzyskać, przeczytać i postępować zgodnie ze wszystkimi instrukcjami dotyczącymi bezpieczeństwa

✓ Klasyfikacja zharmonizowana zgodnie z załącznikiem VI do rozporządzenia CLP (WE) 1272/2008 (klasyfikacja urzędowa, wiążąca). Numer indeksowy: 603-005-00-1.

Referencja (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.

Tłumaczenia: Rozporządzenie CLP (WE) 1272/2008, Załącznik III i IV. Dane: PubChem/NLM.

📚 Skonsolidowane referencje naukowe — Chicago Author-Date 10 źródeł

Referencje zebrane ze wszystkich zakładek Safety Hub. 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, Regulacje
  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

Zakładki z własnymi referencjami (Emergency, PPE, Storage, Waste) zawierają dodatkowe pozycje bibliograficzne wewnątrz swoich sekcji.

📈 Statystyka analityczna (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Wklej serię powtórzeń pomiarów (CSV lub po jednej liczbie w linii). Kalkulator policzy średnią, odchylenie, 95% CI, wykryje outliery (Grubbs + Dixon Q).

Separator: przecinek, spacja, tab, nowa linia. Min 3 pomiary.
📐 Formuły statystyczne
  • x̄ = Σxᵢ / n — średnia arytmetyczna
  • s² = Σ(xᵢ - x̄)² / (n-1) — wariancja próby
  • s = √s² — odchylenie standardowe
  • RSD% = (s / x̄) × 100% — względne odchylenie
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test Grubbsa
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Kalkulator receptur buforów UNIKALNE

Wybierz bufor z listy 20 popularnych systemów → wprowadź docelowe pH → otrzymasz dokładny przepis z masami do odważenia.

Krok 1: Wybierz system buforowy

📜 Historia przepisów (ostatnie 10)
Status farmakologiczny

Prekliniczny

Faza I
Faza II
Faza III
Dopuszczony

Przedkliniczny — brak danych z badań na ludziach.

ChEMBL CHEMBL16502 ↗

Bibliografia (rozszerzona) (5)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. link [dostep: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
🚚 Klasyfikacja transportowa (ADR / IATA / IMDG) UN 1120
UN Number
UN 1120
UN number according to the indicated source. The transport class and packing group must be verified in ADR Table A / the UN Model Regulations before shipment. Suggested from the GHS classification — REQUIRES VERIFICATION.
Źródło: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport drogowy

Klasa:
Grupa pakowania:
Nazwa wysyłkowa:
📅 Project Planner — Lab experiment manager NOWOŚĆ

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🧪 Rozpuszczalność i kompatybilność z solwentami MolGod_SOLUB_1
Molekuła
tert-Butanol
Wzór
C4H10O
logP (XLogP3)
0.50
Masa (g/mol)
74.12
Polarność
Umiarkowana

⚠️ Estymacja GC (Hoftyzer-Van Krevelen). Brak danych literaturowych HSP dla tego CAS — precyzja ±2 MPa½. Weryfikuj eksperymentalnie.

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..

Solwent Kompat. Ra Wizual GC-MS HPLC Zastosowania Referencje
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)
📚 Naukowe referencje dla solwentów (Chicago Author-Date) — kliknij aby rozwinąć

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Teoria rozpuszczalności (zastosowane w przewidywaniu kompatybilności):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Kompletny tabularny zestaw 250+ rozpuszczalników (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 75-65-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Kompletna bibliografia w akordeonie REFERENCJE (na dole strony) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Sprawdź kompatybilność reakcji MolGod_RXNCOMP_1
2 3 0
Zdrowie: 2/4
Palność: 3/4
Reaktywność: 0/4
Wg NFPA 704 / obliczone z H-codes

Sprawdź czy tert-Butanol jest kompatybilny z innym odczynnikiem

📦 Matryca kompatybilności przechowywania
Kwasy Zasady Utleniacze Łatwopalne Toksyczne Gazy
Kwasy
Zasady
Utleniacze
Łatwopalne
Toksyczne
Gazy
✓ Można razem · ⚠ Ostrożnie · ✗ NIE przechowywać razem · OSHA Chemical Segregation ↗

Dane kompatybilności z: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Kalkulatory laboratoryjne (8) MolGod_LABCALC_1
Rozcieńczenie (C₁V₁=C₂V₂)
Molarność (M=n/V)
pH Bufor (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masa → Mole
Stężenie % → M
ppm → mg/L
Temperatura C↔F↔K

Formuły zweryfikowane: IUPAC Gold Book ↗, DOI ↗

📊 Bazy widm spektroskopowych MolGod_SPECDB_3
📋 Generator protokołu laboratoryjnego MolGod_PROTOCOL_1

Protokół wygenerowany na podstawie: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generator etykiety (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• Wzór: C4H10O• Masa: 74.12 g/molNIEBEZPIECZEŃSTWOZwroty wskazujące rodzaj zagrożenia (H):H225 H332 H335 H319P203 P210WYŁĄCZNIE DO CELÓW LABORATORYJNYCH!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Wykres radarowy drug-likeness (Lipinski Ro5 / Veber). Strefa zielona = zgodność z kryteriami.

Dane predykcyjne — właściwości obliczone in silico (SMILES/RDKit). Nie zastępują badań klinicznych. Nie używaj do oceny leków bez weryfikacji eksperymentalnej.

MW74.1LogP0.5HBD1HBA1RotB0TPSA20.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=74)✗ REOS (MW=74)✓ Lead-like Ro3
WłaściwośćWartośćOcena
Wchłanianie (GI)wysokie
Przepuszczalność BBBtak (przenika)
Biodostępność (Daina 2017)
55%
Profil CYP450CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alerty PAINS0
Alerty Brenka0
pKa (pH 7.4)7 (heuristic)
⚠ Toksykologia (pkCSM): nieprawidłowa odpowiedź pkCSM
hERG (kardiotoks.)
P-gp substrat
Ames mutagenność
DILI (wątrobok.)
LogS (rozp. wod.)
Źródła (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. 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
  32. (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).".
  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.
  40. Li, Peiran; Wang, Xue; Chen, Yaling; et al. 2020. "Thermodynamic properties and structure transition in {water + tert-butanol} and {water + tert-butanol + iso-butanol} solutions." Thermochimica Acta. DOI: 10.1016/j.tca.2020.178548. [DOI ↗]
  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 ↗]
  42. Pawignya, Harsa; Kusworo, Tutuk Djoko; Pramudono, Bambang. 2019. "Synthesis of Surfactant Tert-Butyl Glycosides from Glucose and Tert-Butanol." Reaktor. DOI: 10.14710/reaktor.18.04.202-208. [DOI ↗]
  43. 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. [DOI ↗]
  44. 1996. "96/05458 Kinetic measurement of the isobutene/water/tert-butanol chemical heat pump; dehydration of tert-butanol." Fuel and Energy Abstracts. DOI: 10.1016/0140-6701(96)80134-2. [DOI ↗]
  45. 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. DOI: 10.1021/je60067a009. [DOI ↗]
  46. 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. [DOI ↗]
  47. "Corn-Stalk Chemical Looping Combustion Using tert-Butanol Waste Solution." DOI: 10.1021/acs.energyfuels.8b03948.s001. [DOI ↗]
  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 ↗]
  50. 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."
  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 ↗]
  66. PubMed PMID PubChem. (Metadata fetch failed.)
  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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  74. 2020. "Dihydropyrrolopyridine inhibitors of ROR-gamma." [ChEMBL bioactivity primary lit]
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  77. 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. [DOI ↗]
  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.
  79. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  80. 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.
🧪 Asystent przygotowania roztworu (Smart Prep) MolGod_PREP_2

Wpisz co chcesz przygotować — wygeneruję SOP

Przykłady poniżej — kliknij żeby wstawić:
Gotowe przepisy:
📚 Przegląd literatury naukowej — CAS 75-65-0MolGod_LITHUB_MAIN
⭐ Najważniejsze odkrycia (literatura naukowa) 8 publikacji
🏆 CAS 75-65-0 — multi-criteria ranking (W12): 30% cytowania · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Aditya Rianjanu, Doni B. Nugroho, Ahmad Kusumaatmaja et al. (2019) · Sensing and Bio-Sensing Research
    Dlaczego ważne: Open access
    SCORE 10.04 Mechanizm Citations: 26 Open Access DOI ↗
  2. #2
    J. Pavlíček, G. Bogdanić, I. Wichterle (2023) · Chemical and Biochemical Engineering Quarterly
    Dlaczego ważne: Aktualna (2023) · open access
    SCORE 7.58 Mechanizm Citations: 2 Open Access DOI ↗
  3. #3
    Aveary R. Menze, Jefferson P. Sinnott, Alexander Y. Nazarenko (2017) · Acta Crystallographica Section E: Crystallographic Communications
    Dlaczego ważne: Open access
    SCORE 7.38 Mechanizm Citations: 2 Open Access DOI ↗
  4. #4
    Hyun Sik Park, Ji Yeon Ryu, Junseong Lee (2015) · Acta Crystallographica Section E: Crystallographic Communications
    Dlaczego ważne: Open access
    SCORE 5.35 Mechanizm Open Access DOI ↗
  5. #5
    Isamu Nagata, Kazuhiro Tamura (1989) · The Journal of Chemical Thermodynamics
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.24 Mechanizm Citations: 11 DOI ↗
  6. #6
    R. Alonso, R. Guerrero, J.A. Corrales (1988) · The Journal of Chemical Thermodynamics
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3 Mechanizm Citations: 9 DOI ↗
  7. #7
    (1995)
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.86 Przemysł Citations: 8 PubMed ↗
  8. #8
    (1997)
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.1 Farmakologia Citations: 4 PubMed ↗
🔬 HPLC — metody i parametry — CAS 75-65-0MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optymalizator (LSS) SZABLON

Gradient oparty na PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Kolumna: C18
  • Bufor: phosphate
  • Przepływ: 1 mL/min
  • logP: 0.5 (PubChem XLogP3)
  • Rampa: 9% → 95% B, 10 min
  • Całkowity czas analizy: 23 min
t (min) %A %B flow (mL/min) Komentarz
0 91 9 1 start (równowaga)
2 91 9 1 koniec hold init
12 5 95 1 koniec rampy LSS
17 5 95 1 mycie kolumny
18 91 9 1 powrót do init
23 91 9 1 reekwilibracja
📚 Naukowe referencje (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

📐 Wymiary kolumny — kalkulator van Deemter N=12,466

Wzór: 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).

Wymiary150 × 4.6 mm, 5 µm
Płyty teoretyczne (N)12,466
N przy u_opt12,500
HETP (obecna)12.032 µm
HETP min12 µm
Prędkość liniowa (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Ciśnienie wsteczne (ΔP)42.1 bar
Czas analizy (mart-vol)2.49 min
📚 Naukowe referencje (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

🧪 Faza ruchoma — macierz kompatybilności MISCIBLE
Składnik Nazwa UV cutoff (nm) P' Detektory
Rozp. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Rozp. Water 190 10.2 UV, MS, ELSD, RID, FLD
Bufor Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detektor: UV — kompatybilny z oboma rozpuszczalnikami.

📚 Naukowe referencje (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=...

Kompletny przewodnik po metodzie HPLC Recenzowane

Scenariusze specyficzne dla cząsteczki, rozwiązywanie problemów i odniesienia literaturowe

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.

Prawdziwy problem chemika

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?

Jak to rozwiązujemy

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

Kalkulator interaktywny

Deep Education

Zrozumieć chemię fazy ruchomej

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:

Najczęściej zadawane pytania

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

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

Source: ResearchGate

Gradient Problem From The Lab

MS/MS for trace impurities

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Najczęściej zadawane pytania

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

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 gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

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

Najczęściej zadawane pytania

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

Source: Phenomenex Knowledge

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

Source: Phenomenex Guide

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

Source: Agilent App Notes

Detection Gotcha

48 godzin stracone na niewidoczne piki

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

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

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

Najczęściej zadawane pytania

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 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

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

48 godzin stracone na niewidoczne piki

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

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

Analiza powypadkowa — prawdziwe historie porażek Wnioski

Prawdziwe wpadki chemików — co się stało, co pomogło, czego unikać.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
Co się stało:

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.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
Co się stało:

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

Ask about this method

Cześć — jestem wytrenowany na wszystkich scenariuszach, FAQ i literaturze dla tej metody. Zapytaj mnie o cokolwiek.

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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)
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PEG (350/400/600/800/1000/2000)
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📄 Certyfikaty Analiz (CoA) CAS 75-65-0 brak MolGod_COA_2

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📚 Naukowe referencje (Chicago Author-Date) — kliknij aby rozwinąć

Standardy zarządzania batchami i certyfikacji laboratoryjnej — 13 niezależnych źródeł (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

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

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN International Program on Chemical Safety.. 1987. "tert-Butanol health and safety guide." World Health Organization. link [dostep: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [dostep: 2026-09-23] CC0 (metadata)
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📚 REFERENCJE (Bibliografia zbiorcza, Chicago Author-Date) 121 items

Wszystkie źródła naukowe cytowane w akordeonach powyżej dla CAS 75-65-0. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Bazy danych naukowych

  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.

📐 Standardy / Wytyczne

  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.

📖 Książki

  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.

📄 Artykuły naukowe (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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