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

N-Hexane

n-Hexane

CAS 110-54-3 EC 203-777-6 C6H14 Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product Namen-Hexane
Other Namesn-Hexane
CAS No.110-54-3
EINECS No.203-777-6
MFC6H14
Molecular weight86.18
Purity≥99.0%
AppearanceColorless, transparent and highly volatile liquid
Density0.659 g/cm³
Melting point-95.3 °C
Boiling point68.7 °C
Solubility-22 °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 GHS pictogram GHS08 — Health hazard GHS pictogram GHS09 — Hazardous to the environment

Danger

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

  • H225 Highly flammable liquid and vapour
  • H361f Suspected of damaging fertility
  • H304 May be fatal if swallowed and enters airways
  • H336 May cause drowsiness or dizziness
  • H373 May cause damage to organs through prolonged or repeated exposure
  • H315 Causes skin irritation
  • H411 Toxic to aquatic life with long lasting effects
Precautionary statements (1)
  • P203 Obtain, read and follow all safety instructions before use

European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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
N-Hexane
N-Hexane
N-Hexane
N-Hexane
N-Hexane

n-Hexane (Hexane) Food grade / Industrial grade / Chromatography pure full series supplier | Provides solutions for vegetable oil extraction, rubber chemical industry, polymer reactions, precision cleaning, chromatographic analysis, etc.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

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 n-Hexane products. We emphasize its core value as an efficient, low-toxicity, and lowest-boiling-point straight-chain alkanol solvent. At the same time, safety, compliance, and sustainability are placed at the top of our operational priorities. 

Product Introduction 

Hexane (n-Hexane) is a colorless and transparent liquid with a high degree of volatility and a slight smell of gasoline. Its molecular formula is C₆H₁₄ and its molecular weight is 86.18. As one of the simplest straight-chain saturated hydrocarbons (alkanes), n-Hexane, due to its excellent non-polar solubility, extremely low boiling point, moderate toxicity and price advantage, has become an indispensable key solvent in fields such as vegetable oil extraction, rubber chemistry, polymer reactions, precision cleaning and chromatographic analysis. However, its neurotoxicity must be strictly prevented during operation.

The core value of n-hexane lies in its outstanding non-polar solubility, extremely fast evaporation rate, high purity, and relatively economical cost.

Efficient extraction of vegetable oils (the main application field):

Extraction solvent: It is the preferred solvent for industrial extraction of vegetable oils such as soybeans, rapeseeds, peanuts, and corn germ. It has strong oil solubility, good selectivity, and a low boiling point, making it easy to recover, which can significantly increase the oil yield and economic benefits. In this field, food-grade n-hexane must be used, strictly complying with food safety national standards.

Extraction of flavor and fragrance: Also used for the extraction of effective components such as natural fragrances and plant essential oils.

Rubber and adhesive industry:

Key solvent: It is an important solvent for the production of rubber adhesives (such as shoe adhesives, polyurethane adhesives), universal adhesives, pressure-sensitive adhesives, etc., providing rapid drying and good bonding performance.

Rubber processing: Used for bonding, cleaning, and some processing aids of rubber products.

Polymer reactions and chemical synthesis:

Polymer solvent: In the solution polymerization process of polyethylene and polypropylene, it serves as an inert reaction solvent and diluent.

Organic synthesis: Used as a medium for organic reactions or for the synthesis of chemicals such as adipic acid.

Precision industry and electronic cleaning:

Cleaning agent: High-purity (food grade) n-hexane, due to its rapid evaporation and no residue characteristics, is used for cleaning in the manufacturing processes of precision optical components, electronic parts, and liquid crystal panels, removing grease and contaminants.

Coatings, inks, and degreasers:

Fast-drying diluent: Used in the formulation of certain fast-drying coatings and inks.

Degreasing cleaning: Used for the degreasing of metal parts and mechanical equipment surfaces.

Research, chromatographic analysis, and detection:

Chromatographic solvent: Chromatographically pure n-hexane is a commonly used mobile phase and sample diluent in gas chromatography (GC) and high-performance liquid chromatography (HPLC) analyses, especially suitable for the analysis of pesticide residues, lipid components, etc. General laboratory solvent: Used for various physical and chemical tests and experiments.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Delivery&Payment method

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Frequently asked

In what packaging is n-Hexane 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 n-Hexane?

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

What purity do you supply?

The standard grade is ≥99.0%. Tighter specifications are confirmed against the production batch before shipment.

Related products

🧬 3D分子可视化器
正在加载分子...
3D模型Hexane,CAS 110-54-3,分子式C6H14, 摩尔质量 86.18 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 110-54-3MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式: C6H14
分子量: 86.18 g/mol
CAS号: 110-54-3

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 1.3749 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 高级属性

化学标识符

SMILES: CCCCCC

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

最后更新: 未确认

化学概述: HexaneMolGod_OVERVIEW_1
分子式C6H14[1]
分子量86.18 g/mol[1]
熔点-95.32 °C[1][2][3]
沸点68.73 °C (760 mmHg)[1][2][3]
密度0.6606 g/cm³[1][2]
LogP(亲脂性)3.9[1]
IUPAC名称hexane[1]
SMILESCCCCCC[1]
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]

同义词: HEXANE · n-Hexane · 110-54-3 · Skellysolve B · Esani

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 · 密度
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. applies to: 熔点 · 沸点

科学研究

[1]Europe PMC2026
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
[2]Europe PMC2026
et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059
[3]Europe PMC2026
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn
[4]Europe PMC2026
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
[5]Europe PMC2026
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
[6]Europe PMC2026
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
[7]Europe PMC2026
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-02
[8]Europe PMC2026
et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-02
📚 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 (19) · db:arxiv (1)

  1. db:Europe PMC et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  2. db:Europe PMC et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  3. db:Europe PMC et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  4. db:Europe PMC et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  5. db:Europe PMC et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  6. db:Europe PMC et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  7. db:Europe PMC et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  8. db:Europe PMC et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  9. db:Europe PMC et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  10. db:Europe PMC et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  11. db:Europe PMC et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  12. db:Europe PMC et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  13. db:Europe PMC et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  14. db:Europe PMC (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  15. db:Europe PMC et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  16. db:arxiv R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  17. db:Europe PMC et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  18. db:Europe PMC (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  19. db:Europe PMC et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  20. db:Europe PMC et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
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). 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
110-54-3
分子式
C6H14
摩尔质量
86.18 g/mol
IUPAC名称 (EN)
hexane
SMILES
CCCCCC
InChIKey
VLKZOEOYAKHREP-UHFFFAOYSA-N
📚 Literatura naukowa (20 产品)MolGod_LITSCI_1
筛选:
排序:
📈 出版时间线
2024
2025
2026
📡 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
68.8
Temp. topnienia
-95.2
Density
0.66

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

🔍 外部标识符MolGod_EXTID_1
13 / 16个ID系统81%
数据库标识符操作
CAS Registry Number110-54-3打开 →
PubChem CID8058[1]打开 →
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3[1]
SMILESCCCCCC[1]
EC Number203-777-6[2]打开 →
ChEMBLCHEMBL15939[3]打开 →
KEGG CompoundC11271打开 →
HMDBHMDB0029600打开 →
ChemSpider7767[4]打开 →
UNII (FDA)2DDG612ED8打开 →
NSC Number (NCI)68472打开 →
WikiData QIDQ150440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 110-54-3MolGod_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
🔗 来源
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ 点击加载光谱
🔗 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
▶ 点击加载光谱
🔗 来源
📚 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

参考来源 — 无公共API。在外部数据库中打开:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

参考来源 — 无公共API。在外部数据库中打开:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

参考来源 — 无公共API。在外部数据库中打开:

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

参考来源 — 无公共API。在外部数据库中打开:

🔗 DOAJ →
📚 DOAJ — doaj.org
🔬 交互式光谱(实时 — NIST / MoNA / NMRShiftDB / SDBS) (2)

数据从多个来源实时获取(优先级链)。每个光谱下可下载JCAMP-DX / CSV / PNG。 ⓘ 单一来源 ★★☆☆☆

IR — 傅里叶变换红外光谱

正在加载 IR — 傅里叶变换红外光谱…

MS — 质谱(EI 70eV)

正在加载 MS — 质谱(EI 70eV)…

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 110-54-3?
110-54-3 (CAS 110-54-3) 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 110-54-3?
The CAS number for 110-54-3 is 110-54-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗?
How should 110-54-3 be stored?
110-54-3 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.
有帮助吗?
➕ 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: 8058

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Hexane浓度(任意单位),其余将自动计算。

分子量: 86.18 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...

🔬 纯度检查指南 质量控制

使用标准化分析方法验证试剂纯度。选择下方的测试方法并输入您的测量结果,系统将自动计算。

🛡️ 安全 — CAS 110-54-3MolGod_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
GHS08 — 健康危害
GHS08 健康危害
GHS09 — 环境危害
GHS09 环境危害

🚨 危险说明(H)

  • H225 — 高度易燃液体和蒸气
  • H361f — 怀疑对生育能力造成伤害
  • H304 — 吞咽并进入呼吸道可能致命
  • H336 — 可引起昏睡或眩晕
  • H373 — 长期或反复接触可能对器官造成伤害(说明已知的所有受影响器官) (说明接触途径――如已确证无其他接触途径造成这一危害)
  • H315 — 造成皮肤刺激
  • H411 — 对水生生物有毒并具有长期持续影响

🛡 防范说明(P)

  • P203 — 使用前取得、阅读并遵循所有安全说明书。

✓ 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:601-037-00-0。

参考文献(芝加哥格式): European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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: 110-54-3 · 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 CHEMBL15939 ↗

🚚 运输分类(ADR / IATA / IMDG) UN 1208
UN编号
UN 1208
Hexanes
运输分类依据 ADR / 联合国示范条例(UN 编号、类别和包装组见上)。请核实发货之日适用的 ADR/IMDG/IATA 版本。
来源: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR 公路运输

类别:
3
包装组:
II
运输名称:
Hexanes
📅 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
Hexane
分子式
C6H14
logP (XLogP3)
3.90
摩尔质量(g/mol)
86.18
极性
疏水性(非极性)

⚠️ 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..

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)0.013 g/L (pomiar)45.2
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− 差21.4
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− 差25.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone− 差12.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− 差19.0
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− 差20.5
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF− 差10.5
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)− 差11.0
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ 平均8.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane+ 良好0.0
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene+ 良好6.7
✓ 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 110-54-3 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Hexane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
己烷• Hexane / n-Hexane• IUPAC: hexane• CAS: 110-54-3• EC: 203-777-6• 分子式: C6H14• 摩尔质量: 86.18 g/mol危险GHS危险说明:H225 H361f H304 H373 H315 H336 H411P203: 使用前取得、阅读并遵循所有安全说明书。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。

MW86.2LogP3.9HBD0HBA0RotB3TPSA0 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=86)✗ REOS (MW=86)✗ Lead-like Ro3 (LogP=3.9)
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)
hERG(心脏毒性)✓ 否
P-gp底物
Ames致突变性✓ 否
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. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  22. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  23. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  24. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  25. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  26. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  27. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  28. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  29. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  30. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  31. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  32. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  33. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  34. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  35. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  36. R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  37. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  38. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  39. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  40. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
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  48. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  49. 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.
  50. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
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稳定性与保质期顾问 Arrhenius
方法: Arrhenius equation k = A·exp(-Ea/RT). 引用: Connors KA et al. 1986 · ICH Q1A(R2)

输入储存条件 → Arrhenius算法将预测剩余浓度、半衰期和使用建议。

视觉降解迹象:
❄️ 储存建议
Temperature:
15-25°C
Light:
Ambient
Container:
Metal drum / glass bottle
Incompatible:
Oxidizers
🧪 溶液配制助手(Smart Prep) MolGod_PREP_2

输入您要制备的内容——我将生成SOP

示例如下——点击插入:
预设配方:
📚 科学文献概览 — CAS 110-54-3MolGod_LITHUB_MAIN
⭐ 关键发现(科学文献) 20 出版物
🏆 CAS 110-54-3 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    et al. (2025) · 3 Biotech
    重要性: 近期(2025) · open access
    SCORE 9.15 机制 Citations: 4 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · Chemical Science
    重要性: 近期(2025) · open access
    SCORE 8.48 工业 Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2024) · Foods
    重要性: 近期(2024) · open access
    SCORE 8.06 机制 Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Organic Letters
    重要性: 近期(2026) · open access
    SCORE 7.95 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · Chemical Science
    重要性: 近期(2026) · open access
    SCORE 7.85 机制 Open Access DOI ↗ PubMed ↗
  6. #6
    Yingyi Lin; Yong Wang; Ying Li (2025) · Food Chemistry: X
    重要性: 近期(2025) · open access
    SCORE 7.68 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · Applied Microbiology and Biotechnology
    重要性: 近期(2026) · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Chemical Science
    重要性: 近期(2026) · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · ADMET and DMPK
    重要性: 近期(2026) · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Journal of Advanced Pharmaceutical Technology & Research
    重要性: 近期(2026) · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  11. #11
    et al. (2026) · Scientific Reports
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · Food Science & Nutrition
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  13. #13
    et al. (2026) · Scientific Reports
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · RSC Advances
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · In Silico Pharmacology
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  16. #16
    R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al. (2025) · arXiv (2506.13121v1)
    重要性: 近期(2025) · open access
    SCORE 6.25 机制 Open Access DOI ↗
  17. #17
    et al. (2026) · Pharmaceutics
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · ACS Materials Letters
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  19. #19
    Marvie Hamel Darbandi; Leslie Michelle M. Dalmacio (2026) · Acta Biochimica Polonica
    重要性: 近期(2026) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  20. #20
    et al. (2025)
    重要性: 近期(2025) · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
🔬 HPLC — 方法与参数 — CAS 110-54-3MolGod_HPLCHUB_MAIN
🔬 HPLC/GC方法 (1 方法)
📄
Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora
HPLC-FLDIranian Journal of Veterinary Research202290% ✓OAResearch method (specificity, robustness)
色谱柱: C18, 19 x 100 mm, 3.5 μm
相: used for separation was included of water (A) and acetonitrile supplemented with…
检测: UV 330 nm
流速: 4.00 mL/min
温度: 20.0 °C
Inj.: 100 μL
Shah-Vardi M, Nazaryanpour E, Nejad-Ebrahimi S, Farzaneh M. Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora. Iranian Journal of Veterinary Research. 2022;23:302-309. doi:10.22099/IJVR.2022.39561.5746
Background: Zearalenone (ZEA), which is one of the most prevalent wheat and corn seeds mycotoxins causes acute and chronic toxicities in ruminants, poultry, and aquatic animals. Among commercial toxin binders, only a few active charcoals have the significant ability to adsorb ZEA contamination; nevertheless, active charcoal is not considered a sound additive by the feed industry. Aims:This study aimed to screen and identify the ZEA-degradation compounds of the Zataria multiflora (Shirazi thyme) in the cattle rumen fluid. Methods: In this investigation, essential oil and different extracts (n-hexane, ethyl acetate, and methanol) of the aerial part of Shirazi thyme (at three concentrations of 0.5, 1, and 2 mg/ml) were screened to reduce ZEA contamination conditions (2 µg/ml) in rumen fluid. ZEA-content was analyzed by high-performance liquid chromatography (HPLC) with a fluorescence detector. In addition, Shirazi thyme phytochemical compounds responsible for eliminating ZEA were localized by HPLC-based activity profiling and then identified by mass spectrometry (LC-MS). Results:Both n-hexane and methanol extracts of Z. multiflora, considerably remediated ZEA (63-78%) from rumen fluid. According to HPLC-based activity profiling of Z. multiflora extract and LC-MS analysis, two triterpene compounds, including ursolic and oleanolic acids were introduced as ZEA degradation agents. Conclusion: Z. multiflora could be recommended as a new botanical source, and ursolic and oleanolic acids could be introduced as new phytochemical compounds that degrade ZEA.
Metabolite profilingShirazi thymeTriterpenesZearalenone degradation
📈 方法验证(ICH Q2)

无验证数据。请联系方法作者。

参数依据: ICH Q2(R2) ↗

🔧 HPLC/GC故障排除
宽峰 / 拖尾
原因: 色谱柱磨损、流动相pH值不当、色谱柱过载、死体积
解决方案: 更换色谱柱,检查缓冲液pH值(±0.2),减少进样体积,检查接头
基线漂移
原因: 流动相污染、梯度问题、温度不稳定
解决方案: 对流动相脱气,0.22 µm过滤,稳定色谱柱温度,冲洗系统
无峰
原因: 波长错误,分析物未洗脱,热分解,相错误
解决方案: 检查λmax,延长梯度,降低温度,更换流动相
鬼峰
原因: 系统污染、残留、样品瓶污染
解决方案: 清洗系统(甲醇/水),使用新小瓶,进样空白
回收率低
原因: 吸附到壁上、提取不足、分解
解决方案: 添加内标,硅烷化玻璃器皿,优化萃取,检查稳定性

来源: Snyder, Kirkland & Dolan ↗, Waters ↗

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 110-54-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
10.95 min
Range: 7.67 – 14.24
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 5.802 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

Dissolving the sample — in what?

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

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

Shopping List

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

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

Source: Chromatography Forum

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

Source: ResearchGate

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=86.18, CAS 110-54-3) 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

Gradient Problem From The Lab

Incorrect integration — publication rejected

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

常见问题

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

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

Source: Predictive modeling

Column Choice Dilemma

First gradient — what to do step by step

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

常见问题

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

Source: Phenomenex Knowledge

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

Source: Agilent App Notes

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=86.18 (CAS 110-54-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

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?

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

10 columns in 2 months — wrong filter

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.
Lesson learned (Marta K., QC supervisor, pharma company, 2025-02-10):
The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

USP <621> + ICH Q2(R1) Criteria

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

Pre-Flight SST Checklist

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

Regulatory Compliance

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

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

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

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

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

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

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

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

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

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

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

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

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

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

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

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

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

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

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

Interactive Troubleshooting Tree

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

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

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

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

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

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

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

Diagnoza: Status lampki na detektorze — zielona?

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

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

Diagnoza: Is the sample >0.1 mg/mL?

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

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

Diagnoza: Do you filter samples through 0.22 μm?

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

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

Diagnoza: Jaki slope %B/min?

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

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

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

Diagnoza: Number of injections? >2000?

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

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

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

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

⏰ 5 min ✓ 90% success rate

常见问题

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 hexane (CAS 110-54-3) 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

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

Source: FDA Guidance

Prep Mistakes That Ruined The Run

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

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。

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
发生了什么:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

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

您好——我接受过此方法所有场景、常见问题解答和文献的训练。请随意提问。

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

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 110-54-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Perchloroethylene (PCE)
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Toluene
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Phthalic anhydride (MA)
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📄 分析证书(CoA) CAS 110-54-3 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 200 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400200 nmA = ε·c·lA / Aₘₐₓ (%)
化合物n-Hexane (UV cutoff)
λmax200 nm
λmin
εmax (M⁻¹·cm⁻¹)
溶剂(查询)water
溶剂(参比)self
浓度(M)1e-4
光程(cm)1
曲线半峰宽30 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. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI]
  2. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8 [DOI]
  3. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI]
  4. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI]
  5. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI]
  6. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI]
  7. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
  8. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z [DOI]
  9. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f [DOI]
  10. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333 [DOI]
  11. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274 [DOI]
  12. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119 [DOI]
  13. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j [DOI]
  14. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199 [DOI]
  15. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI]
  16. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1 [DOI]
  17. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443 [DOI]
  18. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11 [DOI]
  19. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 [DOI]
  20. 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]
  21. 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]
  22. 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.
  23. 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.
  24. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  25. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  26. 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.
  27. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  28. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  29. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  30. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  31. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  32. 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]
  33. 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]
  34. 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.
  35. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 200 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/110-54-3?solvent=water&path_length_cm=1

☣️ 急性毒性(LD50 / LC50) 未分类MolGod_LD50_1
LD50
25000 mg/kg[1]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[2][3]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

来源: RTECS MN9275000; Smyth et al. 1962, AIHA J. (1962). CAS 110-54-3.

LD50/LC50数据仅供参考;不能替代安全数据表(SDS)或毒理学专家评估。经口途径的GHS分类(mg/kg bw)依据UN GHS第10修订版(2023)附件1 §3.1.1。

参考文献(芝加哥格式)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  3. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Further sources (methodology, not cited directly):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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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110-54-3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 110-54-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=110-54-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 110-54-3. 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 110-54-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=110-54-3.

📐 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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