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Eapearl Chemical

Dipropylene glycol mono propyl ether

DPhP

CAS 35884-42-5 EC 252-776-7 C10H22O3 Ether SDS published

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameDipropylene glycol mono propyl ether
Other NamesDPhP
CAS No.35884-42-5
EINECS No.252-776-7
MFC10H22O3
Molecular weight190.28
Purity99.9%
AppearanceColorless liquid
Density0.913g/mLat 25°C (lit.)
Boiling point222-232°C (lit.)
Flashing point205°F
Refractive indexn20/D 1.426(lit.)

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

Packaging and shipping

Drum225 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Dipropylene glycol mono propyl ether
Dipropylene glycol mono propyl ether
Dipropylene glycol mono propyl ether
Dipropylene glycol mono propyl ether

Propylene glycol monopropyl ether (DPhP) is a high-performance solvent that introduces a propyl chain onto the glycol ether framework. This structure endows it with unique advantages that distinguish it from other alcohol ether solvents: a higher boiling point, significant hydrophobicity, excellent permeation and coupling capabilities, and extremely low evaporation rate. It is a key functional material for addressing challenges related to hydrophobic compatibility, long-lasting effects, and deep penetration in high-end formulations, and is particularly suitable for industrial fields with stringent performance requirements.substances, can effectively dissolve resins, oils, etc., and is an excellent coupling agent and emulsifier, significantly improving the compatibility of multi-component systems.
Balanced volatility and leveling performance: Its volatility rate lies between fast-drying and slow-drying solvents, ensuring construction efficiency while effectively avoiding paint film defects (such as orange peel and pinholes) caused by rapid evaporation, providing excellent leveling properties.
Excellent wetting and penetration: It has a low surface tension, significantly reducing the surface tension of the system, enhancing the wetting and penetration of the substrate, and improving product adhesion and performance.

Dipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmeticsDipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmeticsDipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmetics

Dipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmetics

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional R&D, production and solution provider in the field of specialty solvents in China, relies on its strong R&D capabilities, advanced production processes and strict quality management system to continuously supply high-quality and highly performing di-pentanediol monopropyl ether (DPhP) to customers. We are committed to transforming this unique high-boiling-point and strong hydrophobicity solvent into the core driving force for customers’ product innovation, performance upgrade and green transformation. 

Product Core Positioning 

Di-pentyl glycol monopropyl ether (DPhP) is a high-performance solvent that introduces a propyl chain onto the glycol ether framework. This structure endows it with unique advantages that distinguish it from other alcohol ether solvents: a higher boiling point, significant hydrophobicity, excellent permeation and coupling capabilities, as well as extremely low evaporation rate. It is a key functional material for addressing challenges such as hydrophobic compatibility, long-lasting effects, and deep penetration in high-end formulations, and is particularly suitable for industrial fields with stringent performance requirements.

High-end industrial coatings and resins: As efficient high-boiling-point hydrophobic regulators and slow-drying solvents, DPhP can significantly optimize the leveling process of coatings, eliminate surface defects, and effectively enhance the water resistance, chemical resistance, and early water resistance of the paint film. It is widely used in automotive original paint, industrial protective coatings, plastic coatings, and high-performance resin systems.

Powerful industrial cleaning and degreasing: With its strong dissolving power for stubborn hydrophobic dirt such as mineral oil, lubricating grease, and polishing wax, as well as the long-lasting contact and penetration time brought by high boiling points, it is a key component for preparing heavy oil cleaning agents, mold cleaning agents, engine degreasing agents, and heating cleaning formulas. The cleaning efficiency is far superior to conventional solvents.

Agricultural chemical enhancers: As a highly effective penetrant and enhancer solvent, it can significantly improve the wetting, spreading, and internal absorption and conduction efficiency of the liquid medicine on plant leaf surfaces and pest skins, thereby significantly enhancing the efficacy of herbicides, insecticides, etc., and helping customers achieve the environmental protection goal of reduced dosage and increased efficiency.

Daily chemical products and personal care: In the formulation, it plays the role of an efficient coupling agent and moisturizer, which can stabilize and enhance the solubility of fragrances, vegetable oils, sunscreens, etc., hydrophobic active ingredients. It improves the stability of the system and gives products a refreshing and soft, outstanding skin sensation. It is often used in high-end skin care products and cosmetics.

Special chemical synthesis: Its high boiling point, low volatility, and good chemical stability make it a valuable functional solvent or reaction medium in fields such as special inks, dyes, and polymer material synthesis. 

Precise performance guarantee: Our DPhP products are specifically designed to meet the demanding requirements of high boiling points, strong hydrophobicity, and high permeability. They have stable purity and the isomer ratio has been optimized to ensure consistent and reliable performance in practical applications.

Outstanding quality system: From raw materials to finished products, we implement strict quality control throughout the entire process to ensure that all product indicators (purity, moisture, color) exceed industry standards, providing a quality foundation for your large-scale production.

Deep technical collaboration: We not only offer products, but also solutions. Our application R&D team can provide you with targeted formula development support, process optimization suggestions, and competitor substitution solutions, working together with you to overcome technical challenges. Stable and reliable supply: Relying on an efficient warehousing and logistics network and scientific supply chain management, we ensure stable and timely supply capabilities, and offer a variety of flexible and safe delivery solutions ranging from barrel transportation to tanker transportation.

Dipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmetics

Dipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmetics

Delivery&Payment method

Dipropylene glycol monopropyl ether(DPhP) Professional anti-condensation high-boiling-point solution | Provide support for applications such as coatings, cleaning, and cosmetics

Frequently asked

In what packaging is Dipropylene glycol mono propyl ether shipped?

Standard formats are Drum (225 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Dipropylene glycol mono propyl ether?

Yes. A full safety data sheet for CAS 35884-42-5 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99.9%. Tighter specifications are confirmed against the production batch before shipment.

Related products

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3D-Modell Propanol, 1(or 2)-(2-butoxymethylethoxy)-, CAS 35884-42-5, Summenformel C10H22O3, molare Masse 190.28 g/mol

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

📊 Physikochemische Daten — CAS 35884-42-5MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C10H22O3
MW: 190.28 g/mol
CAS: 35884-42-5
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: CCCCOCCCOC(CC)O
InChI: InChI=1S/C10H22O3/c1-3-5-7-12-8-6-9-13-10(11)4-2/h10-11H,3-9H2,1-2H3
InChIKey: LNFLHXZJCVGTSO-UHFFFAOYSA-N

Zuletzt aktualisiert: unbestätigt

Chemische Übersicht: Propanol, 1(or 2)-(2-butoxymethylethoxy)-MolGod_OVERVIEW_1
SummenformelC10H22O3[1]
Molekulargewicht190.28 g/mol[1]
LogP (Lipophilie)1.9[1]
IUPAC-Name1-(3-butoxypropoxy)propan-1-ol[1]
SMILESCCCCOCCCOC(CC)O[1]
InChIKeyLNFLHXZJCVGTSO-UHFFFAOYSA-N[1]

Synonyme: Propanol, 1(or 2)-(2-butoxymethylethoxy)- · RefChem:869560 · 1-(3-butoxypropoxy)propan-1-ol · 35884-42-5 · SCHEMBL2443181

Datenquellen: PubChem (NLM/NIH)
Zuletzt aktualisiert: 2026-09-03

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (1 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey

WISSENSCHAFTLICHE FORSCHUNG

[1]CrossRef2026
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[2]CrossRef2026
Chenglin Yu, Yuchen Wang, Songmiao Wang et al.. (2026). "InfiAgent: An Infinite-Horizon Framework for General-Purpose Autonomous Agents". Findings of the Association for Computational Linguistics: ACL
[3]CrossRef2024
Tehreem, Harish Garg, Kinza Ayaz et al.. (2024). "Multi attribute decision-making algorithms using Hamacher Choquet-integral operators with complex intuitionistic fuzzy information". AIMS Mathematics.
[4]CrossRef2023
Sandeep Surendra Panikar, Shayla Shmuel, Jason S. Lewis et al.. (2023). "PET and Optical Imaging of Caveolin-1 in Gastric Tumors". ACS Omega. https://doi.org/10.1021/acsomega.3c03614
[5]CrossRef2023
Shibing Xiao, Huiting Sui, Fuling Wu et al.. (2023). "Modulation of capacitive energy storage performance in 0.9(Na0.5Bi0.5)(Fe0.02Ti0.98)O3-0.1SrTiO3 relaxor ferroelectric thin film via sol-gel optim
[6]CrossRef2020
X. Steve Yao, Xuesheng Liu, Peng Hao. (2020). "Scan-less 3D optical sensing/Lidar scheme enabled by wavelength division demultiplexing and position-to-angle conversion of a lens". Optics Express. http
[7]CrossRef2019
Xiaoting Lu, Qingyang Wu, Haotao Huang. (2019). "Calibration based on ray-tracing for multi-line structured light projection system". Optics Express. https://doi.org/10.1364/oe.27.035884
[8]CrossRef2016
Zhao Li, Li Zhang, Rong Qi et al.. (2016). "Improved lateral heat spreading performance for polyvinylidene fluoride composite film comprising silver nanowire in light-emitting diode". RSC Advances. ht
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 15 refs · 1 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:crossref (15)

  1. db:crossref Zhengxian Wu, Juan Wen, Wanli Peng et al.. (2026). "BeDKD: Backdoor Defense Based on Directional Mapping Module and Adversarial Knowledge Distillation". Proceedings of the AAAI Conference on Artificial Intelligence. https://doi.org/10.1609/aaai.v40i42.40902
  2. db:crossref Chenglin Yu, Yuchen Wang, Songmiao Wang et al.. (2026). "InfiAgent: An Infinite-Horizon Framework for General-Purpose Autonomous Agents". Findings of the Association for Computational Linguistics: ACL 2026. https://doi.org/10.18653/v1/2026.findings-acl.1787
  3. db:crossref Tehreem, Harish Garg, Kinza Ayaz et al.. (2024). "Multi attribute decision-making algorithms using Hamacher Choquet-integral operators with complex intuitionistic fuzzy information". AIMS Mathematics. https://doi.org/10.3934/math.20241700
  4. db:crossref Sandeep Surendra Panikar, Shayla Shmuel, Jason S. Lewis et al.. (2023). "PET and Optical Imaging of Caveolin-1 in Gastric Tumors". ACS Omega. https://doi.org/10.1021/acsomega.3c03614
  5. db:crossref Shibing Xiao, Huiting Sui, Fuling Wu et al.. (2023). "Modulation of capacitive energy storage performance in 0.9(Na0.5Bi0.5)(Fe0.02Ti0.98)O3-0.1SrTiO3 relaxor ferroelectric thin film via sol-gel optimizing strategy". Ceramics International. https://doi.org/10.1016/j.ceramint.2023.08.268
  6. db:crossref X. Steve Yao, Xuesheng Liu, Peng Hao. (2020). "Scan-less 3D optical sensing/Lidar scheme enabled by wavelength division demultiplexing and position-to-angle conversion of a lens". Optics Express. https://doi.org/10.1364/oe.409473
  7. db:crossref Xiaoting Lu, Qingyang Wu, Haotao Huang. (2019). "Calibration based on ray-tracing for multi-line structured light projection system". Optics Express. https://doi.org/10.1364/oe.27.035884
  8. db:crossref Zhao Li, Li Zhang, Rong Qi et al.. (2016). "Improved lateral heat spreading performance for polyvinylidene fluoride composite film comprising silver nanowire in light-emitting diode". RSC Advances. https://doi.org/10.1039/c6ra04680k
  9. db:crossref (2012). "NITROSOPYRROLIDINE 35884‐45‐8". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp44760
  10. db:crossref (2012). "Xylyl Bromide 35884‐77‐6". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp51389
  11. db:crossref Zeynep Firtina, Brian P. Danysh, Xiaoyang Bai et al.. (2009). "Abnormal Expression of Collagen IV in Lens Activates Unfolded Protein Response Resulting in Cataract". Journal of Biological Chemistry. https://doi.org/10.1074/jbc.m109.060384
  12. db:crossref (2004). "Xylyl Bromide 35884‐77‐6". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp25794
  13. db:crossref (2004). "Nitrosopyrrolidine 35884‐45‐8". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp19112
  14. db:crossref (2002). "No. 35884. Germany and Ethiopia". United Nations Treaty Series. https://doi.org/10.18356/a52caf7f-en-fr
  15. db:crossref (0). "35884, 1875-11-09, ANDREWS (Abraham)". Art Sales Catalogues Online. https://doi.org/10.1163/2210-7886_asc-35884
Regulatorischer Status der Substanz
Keine Einträge für diese CAS-Nummer in den geprüften Beschränkungslisten (SVHC-Kandidatenliste, REACH Anhang XVII; Datensätze unvollständig – dies ist keine Konformitätsbestätigung). CLP-Einstufung und Transportstatus (ADR): siehe Abschnitt GHS und Sicherheitsdatenblatt (SDS).
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
35884-42-5
Summenformel
C10H22O3
Molmasse
190.28 g/mol
IUPAC-Name (EN)
1-(3-butoxypropoxy)propan-1-ol
SMILES
CCCCOCCCOC(CC)O
InChIKey
LNFLHXZJCVGTSO-UHFFFAOYSA-N
📡 Data sourcesMolGod_SOURCES_1

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

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

🔍 Externe IdentifikatorenMolGod_EXTID_1
4 von 16 ID-Systemen25%
DatenbankIdentifikatorAktionen
CAS Registry Number35884-42-5Öffnen →
PubChem CID3015813[1]Öffnen →
InChIKeyLNFLHXZJCVGTSO-UHFFFAOYSA-N[1]Öffnen →
SMILESCCCCOCCCOC(CC)O[1]

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

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (1 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · SMILES

Dalsza literatura

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

Bibliografie (erweitert) (1)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Isothermal Vapor Liquid Equilibrium for 2-Methylpropene + Methanol, + 1-Propanol, + 2-Propanol, + 2-Butanol, and + 2-Methyl-2-propanol Binary Systems at 364.5 K.". https://doi.org/10.1021/je050404c.s001. Link [abgerufen: 2026-09-23] CC0 (metadata)
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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 35884-42-5?
35884-42-5 (CAS 35884-42-5) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 35884-42-5?
The CAS number for 35884-42-5 is 35884-42-5. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 35884-42-5 be stored?
35884-42-5 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Hilfreich?
➕ Frage vorschlagen
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Molekülstrukturdateien aus der PubChem-Datenbank (NIH). Kompatibel mit Avogadro, PyMOL, Jmol und ChemDraw.

Quelle: PubChem, National Library of Medicine (NIH). CID: 3015813

🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

Geben Sie die Konzentration Propanol, 1(or 2)-(2-butoxymethylethoxy)- in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 190.28 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 autoritative Quellen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM ·
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 ·
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 ·
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
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🛡️ Sicherheit — CAS 35884-42-5MolGod_SAFEHUB_MAIN
Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

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📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 35884-42-5 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Vorschriften
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

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

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

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

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-Test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Puffer-Rezept-Rechner EINZIGARTIG

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

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
📅 Project Planner — Manager für Laborexperimente NEU

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

🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
Propanol, 1(or 2)-(2-butoxymethylethoxy)-
Formel
C10H22O3
logP (XLogP3)
1.90
Masse (g/mol)
190.28
Polarität
Mäßig

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

Solvent compatibility table not available for this substance.
The Hansen parameters fall outside the range of the method, so the distance Ra cannot be calculated, and the database holds no solubility measurement to put in its place. Rather than eleven ratings with nothing behind them, we show none. Base the solvent choice on the safety data sheet and on experimental data.
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 35884-42-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1

Prüfen Sie, ob Propanol, 1(or 2)-(2-butoxymethylethoxy)- mit einem anderen Reagenz verträglich ist

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

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

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

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

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

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Dipropylene Glycol Mono• Propanol, 1(or 2)-(2-butoxymethylethoxy)-• IUPAC: 1-(3-butoxypropoxy)propan-1-ol• CAS: 35884-42-5• Formel: C10H22O3• Masse: 190.28 g/molAnhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

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

MW190.3LogP1.9HBD1HBA3RotB9TPSA38.7 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✓ Ghose✗ REOS (MW=190, RotB=9)✗ Lead-like Ro3 (RotB=9)
EigenschaftWertBewertung
Resorption (GI)hoch
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 inhibitorCYP2C9 non-inhibitorCYP2C19 inhibitorCYP2D6 inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0
Brenk-Warnungen0
pKa (pH 7.4)7 (heuristic)
hERG (Kardiotox.)✓ nein
P-gp-Substrat
Ames-Mutagenität✓ nein
DILI (Hepatotox.)
LogS (Wasserlösl.)
Quellen (ADMET-Methodik)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Zhengxian Wu, Juan Wen, Wanli Peng et al.. (2026). "BeDKD: Backdoor Defense Based on Directional Mapping Module and Adversarial Knowledge Distillation". Proceedings of the AAAI Conference on Artificial Intelligence. https://doi.org/10.1609/aaai.v40i42.40902
  22. Chenglin Yu, Yuchen Wang, Songmiao Wang et al.. (2026). "InfiAgent: An Infinite-Horizon Framework for General-Purpose Autonomous Agents". Findings of the Association for Computational Linguistics: ACL 2026. https://doi.org/10.18653/v1/2026.findings-acl.1787
  23. Tehreem, Harish Garg, Kinza Ayaz et al.. (2024). "Multi attribute decision-making algorithms using Hamacher Choquet-integral operators with complex intuitionistic fuzzy information". AIMS Mathematics. https://doi.org/10.3934/math.20241700
  24. Sandeep Surendra Panikar, Shayla Shmuel, Jason S. Lewis et al.. (2023). "PET and Optical Imaging of Caveolin-1 in Gastric Tumors". ACS Omega. https://doi.org/10.1021/acsomega.3c03614
  25. Shibing Xiao, Huiting Sui, Fuling Wu et al.. (2023). "Modulation of capacitive energy storage performance in 0.9(Na0.5Bi0.5)(Fe0.02Ti0.98)O3-0.1SrTiO3 relaxor ferroelectric thin film via sol-gel optimizing strategy". Ceramics International. https://doi.org/10.1016/j.ceramint.2023.08.268
  26. X. Steve Yao, Xuesheng Liu, Peng Hao. (2020). "Scan-less 3D optical sensing/Lidar scheme enabled by wavelength division demultiplexing and position-to-angle conversion of a lens". Optics Express. https://doi.org/10.1364/oe.409473
  27. Xiaoting Lu, Qingyang Wu, Haotao Huang. (2019). "Calibration based on ray-tracing for multi-line structured light projection system". Optics Express. https://doi.org/10.1364/oe.27.035884
  28. Zhao Li, Li Zhang, Rong Qi et al.. (2016). "Improved lateral heat spreading performance for polyvinylidene fluoride composite film comprising silver nanowire in light-emitting diode". RSC Advances. https://doi.org/10.1039/c6ra04680k
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  30. (2012). "Xylyl Bromide 35884‐77‐6". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp51389
  31. Zeynep Firtina, Brian P. Danysh, Xiaoyang Bai et al.. (2009). "Abnormal Expression of Collagen IV in Lens Activates Unfolded Protein Response Resulting in Cataract". Journal of Biological Chemistry. https://doi.org/10.1074/jbc.m109.060384
  32. (2004). "Xylyl Bromide 35884‐77‐6". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp25794
  33. (2004). "Nitrosopyrrolidine 35884‐45‐8". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp19112
  34. (2002). "No. 35884. Germany and Ethiopia". United Nations Treaty Series. https://doi.org/10.18356/a52caf7f-en-fr
  35. (0). "35884, 1875-11-09, ANDREWS (Abraham)". Art Sales Catalogues Online. https://doi.org/10.1163/2210-7886_asc-35884
  36. "Isothermal Vapor Liquid Equilibrium for 2-Methylpropene + Methanol, + 1-Propanol, + 2-Propanol, + 2-Butanol, and + 2-Methyl-2-propanol Binary Systems at 364.5 K." DOI: 10.1021/je050404c.s001. [DOI ↗]
  37. Anonymous. "Isothermal Vapor Liquid Equilibrium for 2-Methylpropene + Methanol, + 1-Propanol, + 2-Propanol, + 2-Butanol, and + 2-Methyl-2-propanol Binary Systems at 364.5 K.". https://doi.org/10.1021/je050404c.s001. [DOI ↗]
  38. 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 ↗]
  39. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  40. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  41. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  42. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  43. 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 ↗]
  44. Anil Kumar Nain. 2007. "Densities and Volumetric Properties of Binary Mixtures of Aniline with 1-Propanol, 2-Propanol, 2-Methyl-1-Propanol, and 2-Methyl-2-Propanol at Temperatures from 293.15 to 318.15 K." International Journal of Thermophysics. DOI: 10.1007/s10765-007-0204-0. [DOI ↗]
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  46. Pal, Amalendu; Sharma, Sanjay; Singh, Yoginder P. 1997. "Excess Molar Volumes of Binary Liquid Mixtures of 1-Propanol and of 2-Propanol + Propane-1,2-diol, 1-Methoxy-2-propanol, 1-Ethoxy-2-propanol, and 1-<i>tert</i>-Butoxy-2-propanol and Water + 1-Methoxy-2-propanol and 1-Ethoxy-2-propanol at 298.15 K." Journal of Chemical & Engineering Data. DOI: 10.1021/je970106i. [DOI ↗]
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  49. Ballard, Louis H., Winkle, M. Van. 1952. "Vapor-Liquid Equilibria at 760 Mm. Pressure. 2-Propanol-Methanol, 2-Propanol-Ethyl Alcohol, 2-Propanol-Propanol, and 2-Propanol-2-Butyl Alcohol Systems." Industrial & Engineering Chemistry 44 (10): 2450-2453. https://doi.org/10.1021/ie50514a049. [DOI ↗]
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  51. Anil Kumar Nain. 2007. "Ultrasonic and viscometric study of molecular interactions in binary mixtures of aniline with 1-propanol, 2-propanol, 2-methyl-1-propanol, and 2-methyl-2-propanol at different temperatures." Fluid Phase Equilibria. DOI: 10.1016/j.fluid.2007.07.016. [DOI ↗]
  52. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  53. Dagny Sacksteder, Anna Sacchi, Renae Gannon et al. 2026. "Low resistance NiO/β-Ga_{2}O_{3} heterojunction diodes grown via molecular beam epitaxy." arXiv (2609.21901v1).
  54. Philippe Baranek. 2026. "Material chemical compositon impacts on the band alignments: Preliminary results on the 3D/2D perovskite interfaces." arXiv (2609.21654v1).
  55. Patent AR-008802-A1. Indexed in PubChem CID 3015813.
  56. Patent AR-014583-A1. Indexed in PubChem CID 3015813.
  57. Patent AU-1391499-A. Indexed in PubChem CID 3015813.
  58. Patent AU-1573097-A. Indexed in PubChem CID 3015813.
  59. Patent AU-1573297-A. Indexed in PubChem CID 3015813.
  60. Patent AU-1955797-A. Indexed in PubChem CID 3015813.
  61. Patent AU-2001283317-A1. Indexed in PubChem CID 3015813.
  62. Patent AU-2008261700-A1. Indexed in PubChem CID 3015813.
  63. Patent AU-2008261700-B2. Indexed in PubChem CID 3015813.
  64. Patent AU-2014257792-A1. Indexed in PubChem CID 3015813.
  65. 2021. "Methods for treating ulcerative colitis using 3-((1R,3s,5S)-3-((7-((5-methyl-1H-pyrazol-3-yl)amino)-1,6-naphthyridin-5-yl)amino)-8-azabicyclo[3.2.1]octan-8-yl)propanenitrile." [ChEMBL bioactivity primary lit]
  66. 2018. "Crystalline form of 3-((1R,3s,5S)-3-((7-((5-methyl-1H-pyrazol-3-yl)amino)-1,6-naphthyridin-5-yl)amino)-8-azabicyclo[3.2.1]octan-8-yl)propanenitrile." [ChEMBL bioactivity primary lit]
  67. 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.
  68. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  69. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
  70. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  71. Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
  72. Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
  73. 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.
  74. Mohsen A. Hedaya. 2003. "Basic Pharmacokinetics." mohsen A. hedaya.
🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

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

Beispiele unten — zum Einfügen anklicken:
Fertige Rezepte:
📚 Überblick über die wissenschaftliche Literatur — CAS 35884-42-5MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 2 Publikationen
🏆 CAS 35884-42-5 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Anil Kumar Nain (2007) · Fluid Phase Equilibria
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 5.77 Mechanismus Citations: 83 DOI ↗
  2. #2
    Amalendu Pal, Sanjay Sharma, Yoginder P. Singh (1997) · Journal of Chemical & Engineering Data
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3.97 Mechanismus Citations: 20 DOI ↗
🔬 HPLC — Methoden und Parameter — CAS 35884-42-5MolGod_HPLCHUB_MAIN
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

logP unbekannt — PubChem hat keinen XLogP-Wert geliefert. Der folgende Gradient ist eine allgemeine Vorlage 5–95% MeCN/H2O in 15 min; überprüfen Sie die Parameter vor der Verwendung.

⚠ logP nicht verfügbar. PubChem hat keine XLogP3-Eigenschaft für diese CAS-Nummer geliefert. Die untenstehenden Gradientenwerte sind eine allgemeine Vorlage — keine an die Verbindung angepasste LSS-Anpassung.
  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: logP nicht verfügbar
  • Rampe: 21% → 95% B, 15 min
  • Gesamtanalysenzeit: 28 min
t (min) %A %B flow (mL/min) Kommentar
0 79 21 1 Start (Gleichgewicht)
2 79 21 1 Ende der Anfangshaltezeit
17 5 95 1 Ende der LSS-Rampe
22 5 95 1 Säulenspülung
23 79 21 1 Rückkehr zu init
28 79 21 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/35884-42-5

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

Formel: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Abmessungen150 × 4.6 mm, 5 µm
Theoretische Böden (N)12,466
N bei u_opt12,500
HETP (aktuell)12.032 µm
Min. HETP12 µm
Lineare Geschwindigkeit (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Gegendruck (ΔP)42.1 bar
Analysenzeit (Totvolumen)2.49 min
📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/35884-42-5

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

Detector: UV — mit beiden Lösungsmitteln kompatibel.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

Predicted parameters for this molecule (CAS 35884-42-5) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
5.95 min
Range: 4.17 – 7.74
confidence: medium
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
= 2.628 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Echtes Chemiker-Problem

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

So lösen wir das

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

4

Shopping List

One-click add to cart

Interaktiver Rechner

Deep Education

Die Chemie der mobilen Phase verstehen

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika
Total/quarter

2. Kolumna — z guard vs bez

Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj
Main column lifetime2000 inj500 inj
Columns / quarter
Guards / quarter
Downtime wymiany (h)
Total/quarter

3. Method development — SOP vs scratch

Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)

4. Fast gradient (high-throughput) — ROI

Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift
Shifts potrzebnych
Koszt pracy
Savings
Total annual savings:

Häufig gestellte Fragen

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=190.28, CAS 35884-42-5) 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

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

SPE dla matrix effect w plasma

Drug quantification in human plasma. Matrix suppresses 40%. Which SPE type (MCX / HLB / C18)?

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Häufig gestellte Fragen

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

Source: LCGC

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

Source: Snyder Seminar

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 1-(3-butoxypropoxy)propan-1-ol (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Column Choice Dilemma

48 godzin stracone na niewidoczne piki

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Häufig gestellte Fragen

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=190.28 (CAS 35884-42-5) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

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

Source: Phenomenex Knowledge

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

Source: Agilent App Notes

Detection Gotcha

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

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

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 1.0 mL/min
Temperatura 30°C 25°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) DAD 210/254 nm
Runtime 23 min 30 min 25 min
Rs (typ.) 2.3 ≥ 2.0 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Häufig gestellte Fragen

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

Source: USP Online

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 1-(3-butoxypropoxy)propan-1-ol (CAS 35884-42-5) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

First 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?

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

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

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Was ist passiert:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Why am I not seeing any peaks?

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

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

💡 Lekcja:

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

Ask about this method

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

Share your scenario

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

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 35884-42-5). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Diethylene glycol monomethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Ethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol monohexyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Propylene glycol monomethyl ether (PM)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysenzertifikate (CoA) CAS 35884-42-5 keine MolGod_COA_2

Keine Zertifikate für dieses Produkt in der Datenbank.

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

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

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

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Isothermal Vapor Liquid Equilibrium for 2-Methylpropene + Methanol, + 1-Propanol, + 2-Propanol, + 2-Butanol, and + 2-Methyl-2-propanol Binary Systems at 364.5 K.". https://doi.org/10.1021/je050404c.s001. Link [abgerufen: 2026-09-23] CC0 (metadata)
Daten von PubChemQuelle: PubChem (NIH)
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 120 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 35884-42-5 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 35884-42-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=35884-42-5.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 35884-42-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 35884-42-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=35884-42-5.

📐 Standards / Richtlinien

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Bücher

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wissenschaftliche Artikel (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Websites

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  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
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  13. 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.
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  38. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
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