Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

2-Butanone

MEK

CAS 78-93-3 EC 201-159-0 C4H8O Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 21.09.2026

Specification

Product Name2-Butanone
Other NamesMEK
CAS No.78-93-3
EINECS No.201-159-0
MFC4H8O
Molecular weight72.11
Purity99.5%
Appearancecolorless clear liquid
Density0.805-0.81 g/cm³
Melting point-85.9 °C
Boiling point79.6 °C
Solubility-9 °C

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

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful

Danger

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

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Precautionary statements (1)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "butanone; ethyl methyl ketone, Index No. 606-002-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

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

2-Butoxyethanol (2-Butanone), also known as methyl ethyl ketone (MEK), is a colorless transparent liquid with a similar acetone-like odor and low viscosity. Its chemical formula is C₄H₈O and its molecular weight is 72.11. As a highly soluble, moderately volatile, and balanced-performing excellent solvent, 2-butoxyethanol is an indispensable key raw material in modern coatings, adhesives, inks, cleaning, and chemical synthesis fields. Its excellent solubility and drying properties make it one of the environmentally friendly alternatives to benzene-based solvents.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Product Description

Anhui Eapearl  Chemical Co., Ltd., as a professional chemical supplier in China, strictly adheres to all national laws and regulations regarding the management of hazardous chemicals. We are committed to providing our customers with high-quality, stable and reliable 2-butanone (methyl ethyl ketone) products, emphasizing its core value as a high-performance, quick-drying organic solvent. At the same time, safety, compliance and environmental protection are placed at the top of our operational priorities. 

Product Introduction 

The core value of 2-butanone lies in its excellent solubility, moderate evaporation rate, good leveling property, and relatively low toxicity, making it the preferred solvent in numerous industrial fields.

Coatings and Inks Industry (the largest application field):

Core solvent: It has excellent solubility for nitrocellulose, vinyl resins, acrylic resins, alkyd resins, epoxy resins, polyurethane resins, etc., and is an important component of nitro lacquers, acrylic lacquers, polyurethane coatings, marine coatings, etc.

Performance improvement: It can effectively reduce the viscosity of the coating, improve the workability and leveling, control the drying time, reduce coating defects, and enhance the coating gloss and adhesion.

Ink Manufacturing: Used in printing inks, providing rapid drying and good pigment dispersion.

Adhesives and Sealants (one of the fastest-growing fields):

Key solvent: As an efficient solvent in the production of PVC, SBS, polyurethane, rubber-based adhesives, it provides excellent solubility and rapid curing properties, improving workability and initial adhesion.

Industry drivers: Benefiting from the growth in demand in new energy vehicle battery packaging, consumer electronics assembly, packaging, furniture manufacturing, and construction industries. From 2022 to 2024, the demand for 2-butanone in the adhesive field has consistently remained above 30%, firmly ranking as the largest application field downstream.

Industrial Cleaning and Degreasing:

Powerful cleaning agent: Due to its strong solubility, it can quickly dissolve oil, wax, resin, and adhesive residues, widely used in metal processing, plastic products, electronic components, and mechanical equipment cleaning and degreasing.

Chemical Synthesis and Intermediate Products:

Important raw materials: Used to synthesize various high-value-added chemicals such as methoxyethyl acetone (MEKP, polymer catalyst), 2-butanone oxime (MEKO, anti-scaling agent), methyl pentyl ketone, butyrolactone, methyl pseudocrotonaldehyde, etc.

Electronic and Precision Cleaning (High Growth Potential Field):

Precision cleaning: Electronic-grade high-purity 2-butanone is used for photoresist removal, circuit board cleaning, and precision instrument cleaning in semiconductor manufacturing, with extremely low requirements for metal ion content.

Lithium Battery Materials: As an important intermediate product for N-methylpyrrolidone (NMP) production, benefiting from the development of the new energy industry chain. Other fields: Wax removal from lubricants, tape manufacturing, spice synthesis, pharmaceuticals, and as standard substances for chromatographic analysis, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Delivery&Payment method

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Frequently asked

In what packaging is 2-Butanone shipped?

Standard formats are Drum (180 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for 2-Butanone?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.5%. Tighter specifications are confirmed against the production batch before shipment.

Related products

🧬 3D分子可视化器
正在加载分子...
3D模型Methyl Ethyl Ketone,CAS 78-93-3,分子式C4H8O, 摩尔质量 72.11 g/mol

数据转录自法规登记册和专业文献,并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 78-93-3MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式: C4H8O
分子量: 72.11 g/mol
CAS号: 78-93-3

详细性质

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

属性 单位 条件 来源
折射率(nD 1.3788[1] 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 高级属性

化学标识符

SMILES: CCC(=O)C

数据来源: Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

最后更新: 未确认

📚 科学参考文献(芝加哥作者-日期格式) (1 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: 折射率(nD)
化学概述: Methyl Ethyl KetoneMolGod_OVERVIEW_1
分子式C4H8O[1]
分子量72.11 g/mol[1]
熔点-86.65 °C[1][2][3]
沸点79.59 °C (760 mmHg)[1][2][3]
密度0.8054 g/cm³[1]
LogP(亲脂性)0.29[1]
IUPAC名称butan-2-one[1]
SMILESCCC(=O)C[1]
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]

同义词: 2-Butanone · METHYL ETHYL KETONE · Butan-2-one · Butanone · 78-93-3

数据来源: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
最后更新: 2026-09-21

📚 科学参考文献(芝加哥作者-日期格式) (3 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: 分子式 · 分子量 · 熔点 · 沸点 · 密度 · LogP(亲脂性) · IUPAC名称 · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. applies to: 熔点 · 沸点
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. applies to: 熔点 · 沸点

科学研究

[1]Europe PMC2024
(2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
[2]Europe PMC2023
(2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
[3]PubMed2023
Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://
[4]Europe PMC2022
et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10
[5]Europe PMC2022
et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
[6]Europe PMC2021
et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org
[7]Europe PMC2020
et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
[8]Europe PMC2020
et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01
📚 科学参考文献(芝加哥作者-日期格式) 20 refs · 2 baz

MOLECULE 按CAS号参考文献(实时来自13+数据库)

来源: db:Europe PMC (18) · db:pubmed (2)

  1. db:Europe PMC (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
  2. db:Europe PMC (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
  3. db:pubmed Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512
  4. db:Europe PMC et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199
  5. db:Europe PMC et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
  6. db:Europe PMC et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079
  7. db:Europe PMC et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
  8. db:Europe PMC et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20
  9. db:Europe PMC et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422
  10. db:Europe PMC et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788
  11. db:Europe PMC et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025
  12. db:Europe PMC et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001
  13. db:Europe PMC et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749
  14. db:Europe PMC et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004
  15. db:Europe PMC et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240
  16. db:Europe PMC (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043
  17. db:Europe PMC (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272
  18. db:Europe PMC et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015
  19. db:Europe PMC et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6
  20. db:pubmed Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286
物质监管状态
该物质受监管要求约束: 危险废物管理(BDO登记册); 前体/精神药物(GIS登记册). 详细信息请参见“法规状态(REACH/ECHA/CLP)”章节及安全数据表。 监管信息——不限制在本店购买。
🧮 化学计量计算器MolGod_STOICH_1
🧪 化学数据MolGod_CHEMDATA_1
CAS号
78-93-3
分子式
C4H8O
摩尔质量
72.11 g/mol
IUPAC名称 (EN)
butan-2-one
SMILES
CCC(=O)C
InChIKey
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
📚 Literatura naukowa (18 产品)MolGod_LITSCI_1
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📈 出版时间线
2008
2010
2011
2015
2016
2018
2019
2020
2021
2022
2023
2024
📡 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.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
79.9
Temp. topnienia
-86.8
Density
0.806

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

🔍 外部标识符MolGod_EXTID_1
12 / 16个ID系统75%
数据库标识符操作
CAS Registry Number78-93-3打开 →
PubChem CID6569[1]打开 →
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3[1]
SMILESCCC(=O)C[1]
EC Number201-159-0[2]打开 →
ChEMBLCHEMBL15849[3]打开 →
KEGG CompoundC02845打开 →
HMDBHMDB0000474打开 →
ChemSpider6321[4]打开 →
UNII (FDA)6PT9KLV9IO打开 →
WikiData QIDQ372291打开 →

来源:PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📚 科学参考文献(芝加哥作者-日期格式) (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. applies to: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. applies to: ChemSpider
📡 光谱学 — CAS 78-93-3MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
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📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
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🔗 来源
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
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📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
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🔗 来源
📚 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)
Free for non-commercial

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DOAJ DOAJ — Directory of Open Access Journals
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📚 DOAJ — doaj.org
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结构性质MolGod_STRUCT3D_1

正在加载结构数据...

❓ 常见问题 (3)MolGod_FAQ_1
What is 78-93-3?
78-93-3 (CAS 78-93-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
有帮助吗?
What is the CAS number of 78-93-3?
The CAS number for 78-93-3 is 78-93-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗?
How should 78-93-3 be stored?
78-93-3 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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➕ 建议问题
下载结构文件MolGod_STRDL_1

来自PubChem数据库(NIH)的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源:PubChem,美国国家医学图书馆(NIH)。 CID: 6569

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Methyl Ethyl Ketone浓度(任意单位),其余将自动计算。

分子量: 72.11 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用(每个公式)
转换分子式准确度来源
% (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)
📚 参考文献(8个权威来源)
  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
相似分子结构MolGod_SIMSTR_1

正在加载相似结构...

🧪 溶液制备向导 WIZARD MolGod_PREP_1
① 选择浓度
② 目标体积
③ 溶剂

计算依据: IUPAC Gold Book ↗, Merck ↗

计算化学MolGod_COMPCHEM_1

正在加载计算数据...

🛡️ 安全 — CAS 78-93-3MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考,不能替代完整的安全数据表(SDS)。使用产品前,请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质,不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠️ 危险 (Danger)
GHS02 — 易燃
GHS02 易燃
GHS07 — 刺激性/有害
GHS07 刺激性/有害

🚨 危险说明(H)

  • H225 — 高度易燃液体和蒸气
  • H336 — 可引起昏睡或眩晕
  • H319 — 造成严重眼刺激
  • EUH066

🛡 防范说明(P)

  • P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类(官方、具有约束力的分类)。 索引号:606-002-00-3。

参考文献(芝加哥格式): European Chemicals Agency. "butanone; ethyl methyl ketone, Index No. 606-002-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

翻译:CLP 法规 (EC) 1272/2008,附件 III 和 IV。数据:PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号: 78-93-3 · 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,法规
  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

具有自身参考文献的选项卡(紧急情况、个人防护装备、储存、废物)在其各自章节中包含额外的书目条目。

📈 分析统计(t检验·RSD·Grubbs·Q-Dixon) ICH Q2

粘贴一系列重复测量结果(CSV或每行一个数字)。计算器将计算平均值、标准差和95%置信区间,并检测异常值(Grubbs + Dixon Q)。

分隔符:逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源:ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方,包括称量质量。

步骤 1:选择缓冲体系

📜 配方历史记录(最近 10 条)
药物状态

Prekliniczny

I期
II期
III期
已批准

临床前——无人体研究数据。

ChEMBL CHEMBL15849 ↗

🚚 运输分类(ADR / IATA / IMDG) UN 1193
UN编号
UN 1193
ETHYL METHYL KETONE
Towar niebezpieczny ADR (H225).
来源: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR 公路运输

类别:
3 — Flammable liquids
包装组:
II
运输名称:
ETHYL METHYL KETONE
📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目:添加实验(含试剂、重复次数和持续时间)。您将获得甘特图、购物清单(含商店链接!)、预算(含10%余量)和GHS风险矩阵。

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Methyl Ethyl Ketone
分子式
C4H8O
logP (XLogP3)
0.30
摩尔质量(g/mol)
72.11
极性
中等

⚠️ HSP估算(文献/基团贡献法)。指示性数据——不能替代实验研究。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)275 g/L (pomiar)37.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− 差14.3
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− 差17.6
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ 良好2.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ 平均9.2
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ 平均10.2
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ 良好4.7
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ 良好5.3
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ 良好6.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ 平均10.6
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ 平均9.1
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献(芝加哥作者-日期格式)——点击展开

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
溶解性理论(应用于相容性预测):
  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三元组(dD, dP, dH)+ Ra公式。
  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 — 250+溶剂的完整表格数据集(ε、μ、供体数、受体数)。
  8. PubChem Compound Database — CAS 78-93-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1
1 3 0
健康: 1/4
易燃性: 3/4
反应性: 0/4
根据NFPA 704 / 由H代码计算

检查Methyl Ethyl Ketone是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 氧化剂 易燃 毒性 Gazy
酸类
氧化剂
易燃
毒性
Gazy
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 实验室计算器(8个) MolGod_LABCALC_1
稀释(C₁V₁=C₂V₂)
摩尔浓度(M=n/V)
pH缓冲液(Henderson-Hasselbalch)
Beer-Lambert(A=εcl)
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方: IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

方案基于以下内容生成: GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器(QR码) MolGod_LABEL_1
2-Butanone• Methyl ethyl ketone / Butan-2-one• IUPAC: butan-2-one• CAS: 78-93-3• EC: 201-159-0• 分子式: C4H8O• 摩尔质量: 72.11 g/mol危险GHS危险说明:H225 H319 H336 EUH066P210仅供实验室使用!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

类药性雷达图(Lipinski Ro5 / Veber)。绿色区域 = 符合标准。

预测数据 — 通过计算机模拟(SMILES/RDKit)计算的属性。不能替代临床研究。未经实验验证,不得用于药物评估。

MW72.1LogP0.3HBD0HBA1RotB1TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=72)✗ REOS (MW=72)✓ Lead-like Ro3
属性评级
吸收(GI)
血脑屏障通透性是(可透过)
生物利用度(Daina 2017)
55%
CYP450概况CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS警告0
Brenk警告0
pKa (pH 7.4)7 (heuristic)
⚠ 毒理学(pkCSM):pkCSM响应无效
hERG(心脏毒性)
P-gp底物
Ames致突变性
DILI(肝毒性)
LogS(水溶性)
来源(ADMET方法学)
  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. (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
  22. (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
  23. Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512
  24. et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199
  25. et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
  26. et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079
  27. et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
  28. et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20
  29. et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422
  30. et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788
  31. et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025
  32. et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001
  33. et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749
  34. et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004
  35. et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240
  36. (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043
  37. (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272
  38. et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015
  39. et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6
  40. Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286
  41. V. S. Naragund, P. Panda. 2020. "Electrospinning of cellulose acetate nanofiber membrane using methyl ethyl ketone and N, N-Dimethylacetamide as solvents." Materials Chemistry and Physics. DOI: 10.1016/j.matchemphys.2019.122147. [DOI ↗]
  42. M. Malayeri, F. Haghighat, Chang-Seo Lee. 2021. "Kinetic modeling of the photocatalytic degradation of methyl ethyl ketone in air for a continuous-flow reactor." Chemical Engineering Journal. DOI: 10.1016/j.cej.2020.126602. [DOI ↗]
  43. M. C. P. Gonçalves, J. Amaral, R. Fernández-Lafuente, et al. 2021. "Lipozyme 435-Mediated Synthesis of Xylose Oleate in Methyl Ethyl Ketone." Molecules. DOI: 10.3390/molecules26113317. PMID: 34205848. [DOI ↗]
  44. Kumar Vikrant, Ki-Hyun Kim, Wanxi Peng, et al. 2020. "Adsorption performance of standard biochar materials against volatile organic compounds in air: A case study using benzene and methyl ethyl ketone." Chemical Engineering Journal. DOI: 10.1016/j.cej.2019.123943. [DOI ↗]
  45. 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 ↗]
  46. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  47. Hongru Zhang, Shuai Wang, Yasen Dai, et al. 2021. "Multi-objective optimization of a clean, high-efficiency synthesis process of methyl-ethyl-ketone oxime from ammoximation." Journal of Cleaner Production. DOI: 10.1016/J.JCLEPRO.2021.128176. [DOI ↗]
  48. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  49. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  50. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  51. 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 ↗]
  52. Wisniak, Jaime; Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data. DOI: 10.1021/je60069a017. [DOI ↗]
  53. Wisniak, Jaime, Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data 21 (2): 185-187. https://doi.org/10.1021/je60069a017. [DOI ↗]
  54. PubMed PMID nchem.2703-comp2r. (Metadata fetch failed.)
  55. PubMed PMID PubChem. (Metadata fetch failed.)
  56. 2023. "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one." DOI: 10.1107/s2053229623007179. [DOI ↗]
  57. E. Sánchez‐Ramírez, S. Hernández, Ana Gabriela Romero-García, et al. 2021. "Synthesis and Optimization of Sustainable Processes Based on Liquid-Liquid Extraction to Purify Methyl Ethyl Ketone." Chemical Engineering and Processing - Process Intensification. DOI: 10.1016/j.cep.2021.108522. [DOI ↗]
  58. et al. 2019. "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy." DOI: 10.1080/13813455.2018.1448422. [DOI ↗]
  59. et al. 2016. "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats." DOI: 10.1016/j.exer.2015.10.004. [DOI ↗]
  60. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  61. et al. 2015. "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo." DOI: 10.3390/ijms160920240. [DOI ↗]
  62. 2015. "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one." DOI: 10.1016/j.saa.2015.04.043. [DOI ↗]
  63. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  64. 2017. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  65. 2016. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  66. 2015. "Substituted 7-azabicyles and their use as orexin receptor modulators." [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. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  69. 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.
🧪 溶液配制助手(Smart Prep) MolGod_PREP_2

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📚 科学文献概览 — CAS 78-93-3MolGod_LITHUB_MAIN
⭐ 关键发现(科学文献) 13 出版物
🏆 CAS 78-93-3 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Zarewa SA, Binobaid L, Sulaiman AAA et al. (2023) · Biomedicines
    重要性: 近期(2023) · open access
    SCORE 9.66 机制 Citations: 7 Open Access DOI ↗ PubMed ↗
  2. #2
    Peter A. C. McPherson; Niamh McKenna; Ben M. Johnston (2024) · ACS Omega
    重要性: 近期(2024) · open access
    SCORE 9.28 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2015) · International Journal of Molecular Sciences
    重要性: Open access
    SCORE 8.74 机制 Citations: 24 Open Access DOI ↗ PubMed ↗
  4. #4
    Matthew Clarke Scheepers; Andreas Lemmerer (2023) · Acta Crystallographica Section C Structural Chemistry
    重要性: 近期(2023) · open access
    SCORE 8.65 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2022) · Current Issues in Molecular Biology
    重要性: Open access
    SCORE 7.28 工业 Citations: 2 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2018) · Acta Crystallographica Section E Crystallographic Communications
    重要性: Open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2016) · Experimental Eye Research
    重要性: 通过多标准评分选择(引用+近期性+主题+历史+开放获取)。
    SCORE 5.83 机制 Citations: 21 DOI ↗ PubMed ↗
  8. #8
    P. Govindasamy; S. Gunasekaran (2015) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    重要性: 通过多标准评分选择(引用+近期性+主题+历史+开放获取)。
    SCORE 4.63 分析 Citations: 5 DOI ↗ PubMed ↗
  9. #9
    Jian-Guo Wang (2011) · Acta Crystallographica Section E Structure Reports Online
    重要性: Open access
    SCORE 4.25 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2008) · Archives of Toxicology
    重要性: 通过多标准评分选择(引用+近期性+主题+历史+开放获取)。
    SCORE 3.61 机制 Citations: 15 DOI ↗ PubMed ↗
  11. #11
    et al. (2019) · Acta Crystallographica Section C Structural Chemistry
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    SCORE 3.5 机制 DOI ↗ PubMed ↗
  12. #12
    et al. (2019) · Food and Chemical Toxicology
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    SCORE 2.7 机制 DOI ↗ PubMed ↗
  13. #13
    et al. (2010) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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    SCORE 2.54 分析 Citations: 6 DOI ↗ PubMed ↗
🔬 HPLC — 方法与参数 — CAS 78-93-3MolGod_HPLCHUB_MAIN
📈 HPLC梯度——优化器(LSS) 模板

基于PubChem XLogP3 + LSS(Snyder等人,2010,第9章)的梯度。

  • 色谱柱: C18
  • 缓冲液: phosphate
  • 流速: 1 mL/min
  • logP: 0.3 (PubChem XLogP3)
  • 斜率: 7% → 95% B, 10 min
  • 总分析时间: 23 min
t (min) %A %B flow (mL/min) 备注
0 93 7 1 开始(平衡)
2 93 7 1 初始保持结束
12 5 95 1 LSS 梯度结束
17 5 95 1 色谱柱清洗
18 93 7 1 返回初始条件
23 93 7 1 再平衡
📚 科学参考文献(芝加哥作者-日期格式)
  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/78-93-3

📐 色谱柱尺寸 — van Deemter 计算器 N=12,466

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

尺寸150 × 4.6 mm, 5 µm
理论塔板数 (N)12,466
u_opt 时的 N12,500
HETP(理论塔板高度,当前)12.032 µm
最小 HETP12 µm
线速度 (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
背压 (ΔP)42.1 bar
分析时间(死体积)2.49 min
📚 科学参考文献(芝加哥作者-日期格式)
  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/78-93-3

🧪 流动相——相容性矩阵 互溶
组分 名称 UV截止波长(nm) P' 检测器
溶剂 Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
溶剂 Water 190 10.2 UV, MS, ELSD, RID, FLD
缓冲液 Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

检测器: UV — 与两种溶剂均兼容.

📚 科学参考文献(芝加哥作者-日期格式)
  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=...

🌈 检测器 + 波长 (UV/Vis) 273 nm
化合物Methyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
溶剂(参比)cyclohexane
建议 λ273 nm
推荐检测器ELSD
替代方案RID, MS, CAD

数据源: Pavia 2014, ch. 6 (n→π*)

📚 科学参考文献(芝加哥作者-日期格式) 30 refs · 2 baz

METODA 方法参考文献

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

MOLECULE 按CAS号参考文献(实时来自13+数据库)

来源: db:Europe PMC (18) · db:pubmed (2)

  1. db:Europe PMC (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
  2. db:Europe PMC (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
  3. db:pubmed Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512
  4. db:Europe PMC et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199
  5. db:Europe PMC et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
  6. db:Europe PMC et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079
  7. db:Europe PMC et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
  8. db:Europe PMC et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20
  9. db:Europe PMC et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422
  10. db:Europe PMC et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788
  11. db:Europe PMC et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025
  12. db:Europe PMC et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001
  13. db:Europe PMC et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749
  14. db:Europe PMC et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004
  15. db:Europe PMC et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240
  16. db:Europe PMC (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043
  17. db:Europe PMC (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272
  18. db:Europe PMC et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015
  19. db:Europe PMC et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6
  20. db:pubmed Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286

REST: /wp-json/molgod/v1/hplc/detector/78-93-3

完整HPLC方法指南 同行评审

分子特定场景、故障排除和文献参考

Molecular Predictor

Predicted parameters for this molecule (CAS 78-93-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
1.95 min
Range: 1.37 – 2.54
confidence: low
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 6.934 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.

化学家的真实问题

Why am I not seeing any peaks?

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

我们的解决方案

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

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One-click add to cart

交互式计算器

Deep Education

理解流动相化学

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:

常见问题

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=0.3 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=72.11, CAS 78-93-3) 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

Transfer metody z HPLC na UHPLC

Your HPLC 4.6×250mm 5μm method works. You have to make a UHPLC version 2.1×50mm 1.7μm. How to scale it (Neue/Jorgenson)?

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.

常见问题

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla butan-2-one (logP=0.3) → szacunkowe Rt=1.95 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

Source: Snyder Seminar

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

Column Choice Dilemma

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

常见问题

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=72.11 (CAS 78-93-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

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

Source: Agilent App Notes

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

OOS investigation — 1 batch fail per spec

Assay 97.5% (spec 98-102%). OOS opened. Within 24h you must determine: root cause (sample / method / system). How?

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

常见问题

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

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla butan-2-one (CAS 78-93-3) 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

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

事后分析 — 真实失败案例 经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
发生了什么:

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.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
发生了什么:

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

💡 Lekcja:

ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Ask about this method

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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 78-93-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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LABSA 96%
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Toluene
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Phthalic anhydride (MA)
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Ethyl ether
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📄 分析证书(CoA) CAS 78-93-3 MolGod_COA_2

数据库中无此产品的证书。

📚 科学参考文献(芝加哥作者-日期格式)——点击展开

批次管理与实验室认证标准——13个独立来源(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. [链接 ↗] — 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. [链接 ↗] — 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. [链接 ↗] — 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. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — 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. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — 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. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
📈 UV-VIS光谱预测器(200-400 nm) λmax 273 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400273 nmA = ε·c·lA / Aₘₐₓ (%)
化合物Methyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
溶剂(查询)water
溶剂(参比)cyclohexane
浓度(M)1e-4
光程(cm)1
曲线半峰宽36 nm

模型:以 λmax 为中心的高斯曲线,按比尔-朗伯定律 A = ε · c · l 缩放。透射率 T = 10^(-A) · 100%。

📚 科学参考文献(芝加哥作者-日期格式)
  1. (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293 [DOI]
  2. (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179 [DOI]
  3. Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512 [DOI]
  4. et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199 [DOI]
  5. et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315 [DOI]
  6. et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079 [DOI]
  7. et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001 [DOI]
  8. et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20 [DOI]
  9. et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422 [DOI]
  10. et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788 [DOI]
  11. et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025 [DOI]
  12. et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001 [DOI]
  13. et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749 [DOI]
  14. et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004 [DOI]
  15. et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240 [DOI]
  16. (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043 [DOI]
  17. (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272 [DOI]
  18. et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015 [DOI]
  19. et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6 [DOI]
  20. Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286 [DOI]
  21. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  22. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  23. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  24. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  25. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  26. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  27. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  28. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  29. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  30. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  31. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  32. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  33. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  34. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  35. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  36. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 273 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

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数据来自PubChem来源: PubChem (NIH) · ChEMBL
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📚 参考文献(综合书目,芝加哥作者-日期格式) 121 条目

以上折叠面板中针对CAS号78-93-3引用的所有科学来源。格式: 《芝加哥格式手册》第17版,作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 78-93-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=78-93-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 78-93-3. 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 78-93-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=78-93-3.

📐 标准/指南

  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.

📖 书籍

  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.

📄 科学文章(同行评审)

  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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  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
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  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.
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  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
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