Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
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Eapearl Chemical

Dipropylene glycol mono propyl ether

DPhP

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

🧬 3D Molecule Visualizer
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3D model Propanol, 1(or 2)-(2-butoxymethylethoxy)-, CAS 35884-42-5, molecular formula C10H22O3, molar mass 190.28 g/mol

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

📊 Physicochemical data — CAS 35884-42-5MolGod_PROPHUB_MAIN
📊 Physicochemical properties

Quick Reference

Formula: C10H22O3
MW: 190.28 g/mol
CAS: 35884-42-5
🔬 Advanced Properties

Chemical Identifiers

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

Last updated: unconfirmed

Chemical Overview: Propanol, 1(or 2)-(2-butoxymethylethoxy)-MolGod_OVERVIEW_1
Molecular formulaC10H22O3[1]
Molecular weight190.28 g/mol[1]
LogP (lipophilicity)1.9[1]
IUPAC name1-(3-butoxypropoxy)propan-1-ol[1]
SMILESCCCCOCCCOC(CC)O[1]
InChIKeyLNFLHXZJCVGTSO-UHFFFAOYSA-N[1]

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

Data sources: PubChem (NLM/NIH)
Last updated: 2026-09-03

📚 Scientific references (Chicago Author-Date) (1 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Molecular formula · Molecular weight · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey

SCIENTIFIC RESEARCH

[1]CrossRef2026
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 Artificia
[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
📚 Scientific references (Chicago Author-Date) 15 refs · 1 baz

MOLECULE Per-CAS bibliography (live from 13+ databases)

Sources: 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
Regulatory status of the substance
No entries for this CAS in the restriction lists checked (SVHC candidate list, REACH Annex XVII; datasets incomplete — this is not a confirmation of compliance). CLP classification and transport status (ADR): see the GHS section and the safety data sheet (SDS).
🧮 Stoichiometry CalculatorMolGod_STOICH_1
🧪 Chemical DataMolGod_CHEMDATA_1
CAS Number
35884-42-5
Molecular formula
C10H22O3
Molar mass
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.

🔍 External identifiersMolGod_EXTID_1
4 of 16 ID systems25%
DatabaseIdentifierActions
CAS Registry Number35884-42-5Open →
PubChem CID3015813[1]Open →
InChIKeyLNFLHXZJCVGTSO-UHFFFAOYSA-N[1]Open →
SMILESCCCCOCCCOC(CC)O[1]

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

📚 Scientific references (Chicago Author-Date) (1 sources)
  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.

Extended Bibliography (1)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [accessed: 2026-09-23] CC0 (metadata)
📡 Spectroscopy — CAS 35884-42-5MolGod_SPECHUB_MAIN
📊 Spectroscopic spectra databases — inline data 9 sources MolGod_SPECDB_2

Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
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📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
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📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
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Reference source — no public API. Open in an external database:

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📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
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🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
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📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
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📚 DOAJ — doaj.org
🔬 Interactive spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum.

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Structural propertiesMolGod_STRUCT3D_1

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❓ Frequently asked questions (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).
Helpful?
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.
Helpful?
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.
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Download structure filesMolGod_STRDL_1

Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.

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

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the Propanol, 1(or 2)-(2-butoxymethylethoxy)- concentration in any unit — the rest will be calculated automatically.

MW: 190.28 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)
ConversionFormulaAccuracySource
% (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)
📚 Bibliography (8 authoritative sources)
  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
Similar molecular structuresMolGod_SIMSTR_1

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Calculations per: IUPAC Gold Book ↗, Merck ↗

Computational chemistryMolGod_COMPCHEM_1

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🛡️ Safety — CAS 35884-42-5MolGod_SAFEHUB_MAIN
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

No harmonised GHS classification for this substance — see the supplier's current safety data sheet (SDS).

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. 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, Regulations
  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

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
  • x̄ = Σxᵢ / n — arithmetic mean
  • s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
  • s = √s² — standard deviation
  • RSD% = (s / x̄) × 100% — relative standard deviation
  • 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

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

🧪 Buffer Recipe Calculator UNIQUE

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)
📅 Project Planner — Lab Experiment Manager NEW

Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.

🧪 Solubility and solvent compatibility MolGod_SOLUB_1
Molecule
Propanol, 1(or 2)-(2-butoxymethylethoxy)-
Formula
C10H22O3
logP (XLogP3)
1.90
Mass (g/mol)
190.28
Polarity
Moderate

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

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.
📚 Scientific references for solvents (Chicago Author-Date) — click to expand

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
Solubility theory (applied in compatibility prediction):
  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) + Ra formula.
  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 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 35884-42-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Check reaction compatibility MolGod_RXNCOMP_1

Check whether Propanol, 1(or 2)-(2-butoxymethylethoxy)- is compatible with another reagent

📦 Storage compatibility matrix
Acids Bases Oxidizers Flammable Toxic Gazy
Acids
Bases
Oxidizers
Flammable
Toxic
Gazy
✓ Can be stored together · ⚠ Caution · ✗ Do NOT store together · OSHA Chemical Segregation ↗

Compatibility data from: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratory calculators (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarity (M=n/V)
pH Buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Mass → Moles
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3
📋 Laboratory protocol generator MolGod_PROTOCOL_1

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label 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• Formula: C10H22O3• Mass: 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 radar chart (Lipinski Ro5 / Veber). Green zone = compliance with criteria.

Predictive data — properties calculated in silico (SMILES/RDKit). These do not replace clinical studies. Do not use for drug evaluation without experimental verification.

MW190.3LogP1.9HBD1HBA3RotB9TPSA38.7 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✓ Ghose✗ REOS (MW=190, RotB=9)✗ Lead-like Ro3 (RotB=9)
PropertyValueRating
Absorption (GI)high
BBB permeabilityyes (crosses)
Bioavailability (Daina 2017)
55%
CYP450 profileCYP1A2 inhibitorCYP2C9 non-inhibitorCYP2C19 inhibitorCYP2D6 inhibitorCYP3A4 non-inhibitor
PAINS alerts0
Brenk alerts0
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)✓ no
P-gp substrate
Ames mutagenicity✓ no
DILI (hepatotox.)
LogS (aq. solub.)
Sources (ADMET methodology)
  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
  29. (2012). "NITROSOPYRROLIDINE 35884‐45‐8". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp44760
  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 ↗]
  45. Louis H. Ballard, M. Van Winkle. 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. DOI: 10.1021/ie50514a049. [DOI ↗]
  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 ↗]
  47. 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 42 (6): 1157-1160. https://doi.org/10.1021/je970106i. [DOI ↗]
  48. 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. DOI: 10.1021/ie50514a049. [DOI ↗]
  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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  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.
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🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

Enter what you want to prepare — I'll generate an SOP

Examples below — click to insert:
Preset recipes:
📚 Scientific literature overview — CAS 35884-42-5MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 2 publications
🏆 CAS 35884-42-5 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Anil Kumar Nain (2007) · Fluid Phase Equilibria
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 5.77 Mechanism Citations: 83 DOI ↗
  2. #2
    Amalendu Pal, Sanjay Sharma, Yoginder P. Singh (1997) · Journal of Chemical & Engineering Data
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.97 Mechanism Citations: 20 DOI ↗
🔬 HPLC — methods & parameters — CAS 35884-42-5MolGod_HPLCHUB_MAIN
📈 HPLC gradient — optimizer (LSS) TEMPLATE

logP unknown — PubChem did not return an XLogP value. The gradient below is a generic 5–95% MeCN/H2O template over 15 min; verify parameters before use.

⚠ logP unavailable. PubChem did not return an XLogP3 value for this CAS number. The gradient values below are a generic template — not an LSS fit for this compound.
  • Column: C18
  • Buffer: phosphate
  • Flow: 1 mL/min
  • logP: logP unavailable
  • Ramp: 21% → 95% B, 15 min
  • Total analysis time: 28 min
t (min) %A %B flow (mL/min) Comment
0 79 21 1 start (equilibrium)
2 79 21 1 end of initial hold
17 5 95 1 end of LSS ramp
22 5 95 1 column wash
23 79 21 1 return to init
28 79 21 1 re-equilibration
📚 Scientific references (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

📐 Column dimensions — van Deemter calculator N=12,466

Formula: 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).

Dimensions150 × 4.6 mm, 5 µm
Theoretical plates (N)12,466
N at u_opt12,500
HETP (current)12.032 µm
Min. HETP12 µm
Linear velocity (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Back pressure (ΔP)42.1 bar
Analysis time (dead volume)2.49 min
📚 Scientific references (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 — compatibility matrix MISCIBLE
Component Name UV cutoff (nm) P' Detectors
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Buffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — compatible with both solvents.

📚 Scientific references (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=...

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

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.

Real Chemist Problem

Dissolving the sample — in what?

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

How We Solve This

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

Interactive Calculator

Deep Education

Understanding Mobile Phase Chemistry

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:

Frequently Asked Questions

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

Source: ResearchGate

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

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

Source: Chromatography Forum

Gradient Problem From The Lab

Incorrect integration — publication rejected

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Frequently Asked Questions

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

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

Source: LCGC

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

Source: Snyder Seminar

Column Choice Dilemma

Why am I not seeing any peaks?

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

Frequently Asked Questions

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

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

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

Detection Gotcha

Why does my chromatogram look like a cardiogram?

The baseline jumps ±10 mAU, you see peaks but also „humps" between them. Integration is impossible.

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

10 columns in 2 months — wrong filter

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.
Lesson learned (Marta K., QC supervisor, pharma company, 2025-02-10):
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.

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

Frequently Asked Questions

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

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

Source: FDA Guidance

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

Source: USP Online

Prep Mistakes That Ruined The Run

Dissolving the sample — in what?

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

Sample Prep Protocol

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

Why Filter 0.22 μm?

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

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensic Fix — real failure stories Lessons learned

Real chemists' mishaps — what happened, what helped, what to avoid.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
What happened:

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.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
What happened:

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.

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🔄 Alternatywne produktyMolGod_ALTPROD_1
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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
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Ethylene glycol dimethyl ether
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Diethylene glycol monohexyl ether
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Diethylene glycol dimethyl ether
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Propylene glycol monomethyl ether (PM)
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📄 Certificates of Analysis (CoA) CAS 35884-42-5 none MolGod_COA_2

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📚 Scientific references (Chicago Author-Date) — click to expand

Batch management and laboratory certification standards — 13 independent sources (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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Extended Bibliography (1)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified 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 [accessed: 2026-09-23] CC0 (metadata)
Data from PubChemSource: PubChem (NIH)
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 120 items

All scientific sources cited in the accordions above for CAS 35884-42-5. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  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 / Guidelines

  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.

📖 Books

  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.

📄 Scientific articles (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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