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N-Butanol

1-Butanol

CAS 71-36-3 EC 200-751-6 C4H10O Alcohol CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product Namen-Butanol
Other Names1-Butanol
CAS No.71-36-3
EINECS No.200-751-6
MFC4H10O
Molecular weight74.12
Purity99.50%
AppearanceColorless liquid with alcoholic odor
Density0.810 g/mL at 25 °C (lit.)
Melting point-89.8 °C (lit.)
Boiling point117.7 °C (lit)
Flashing point35 °C (closed cup)/°F

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

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS05 — Corrosive GHS pictogram GHS07 — Irritant / harmful

Danger

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

  • H226 Flammable liquid and vapour
  • H302 Harmful if swallowed
  • H335 May cause respiratory irritation
  • H336 May cause drowsiness or dizziness
  • H315 Causes skin irritation
  • H318 Causes serious eye damage
Precautionary statements (2)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
  • P264 Wash thoroughly after handling

European Chemicals Agency. "butan-1-ol; n-butanol, Index No. 603-004-00-6." 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

Drum225 kg
IBC Drum1000kg
ISO tank (20ft)18–20 m³
ISO tank (40ft)36–40 m³
N-Butanol
N-Butanol
N-Butanol
N-Butanol

n-Butanol, also known as 1-butanol, is a colorless, flammable liquid with a characteristic mild alcoholic odor. It has the molecular formula C₄H₁₀O, and is slightly soluble in water while miscible with most organic solvents, such as ethanol, ether, ketones and hydrocarbons. It features good volatility, high solvency and stable chemical properties, making it a widely used industrial solvent and important chemical intermediate.

It is mainly applied in coatings, inks and adhesives as a primary solvent, which improves leveling, film formation and adhesion of products. It is also a key raw material for synthesizing butyl acetate, plasticizers, resins and surfactants. In addition, n-butanol is used in organic synthesis, pharmaceutical manufacturing, cleaning agents and cosmetic formulations.

As a flammable liquid, n-butanol should be stored in a cool, well-ventilated area, away from heat, open flames and strong oxidants. Operators should wear protective gear to avoid skin and eye irritation. With stable quality and high purity, it is widely used in many industrial fields and supports efficient and stable production for downstream customers.

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guaranteen-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guaranteen-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Product Description

n-Butanol, also known as 1-Butanol, is a clear, colorless liquid with a characteristic mild alcohol odor. It is a primary aliphatic alcohol with the chemical formula C4H10O, boasting excellent solubility in organic solvents and partial miscibility with water. 

Our n-Butanol is produced through high-purity synthesis processes, ensuring a purity level of ≥99.5%, with low moisture and impurity content to meet industrial-grade and high-end application standards.

 It features stable chemical properties, low volatility, and good reactivity, making it a versatile raw material in various industries. The product is packaged in 200L sealed steel drums and 1000L IBC tanks, 

with anti-leakage and moisture-proof designs to guarantee product quality during storage and transportation, complying with international chemical packaging safety standards.

n-Butanol is widely applied as a key organic synthesis raw material and solvent. In the chemical industry, it is mainly used to produce butyl acrylate, butyl acetate, and plasticizers, which are essential for coatings,

 adhesives, and synthetic rubber production. It serves as an excellent solvent in the paint and ink industry, effectively dissolving resins and pigments to improve product performance. Additionally, it is used in the manufacturing of pharmaceuticals,

 perfumes, and surfactants, acting as an extraction agent and reaction intermediate. In the petroleum industry, it functions as a gasoline additive and oil extraction assistant.

 Its stable performance and high purity enable it to adapt to diverse industrial production processes, providing reliable support for the efficient operation of downstream manufacturing.

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Delivery&Payment method

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Frequently asked

In what packaging is n-Butanol shipped?

Standard formats are Drum (225 kg), IBC Drum (1000kg), ISO tank (20ft) (18–20 m³), ISO tank (40ft) (36–40 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for n-Butanol?

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

What purity do you supply?

The standard grade is 99.50%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on N-Butanol

Related products

🧬 3D分子可视化器
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3D模型1-Butanol,CAS 71-36-3,分子式C4H10O, 摩尔质量 74.12 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 71-36-3MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式: C4H10O
分子量: 74.12 g/mol
CAS号: 71-36-3

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 1.3993[1][2] 20 °C, D-line Yaws Handbook 2nd ed. (2014)
🔬 高级属性

化学标识符

SMILES: CCCCO

数据来源: Yaws Handbook 2nd ed. (2014)

最后更新: 未确认

📚 科学参考文献(芝加哥作者-日期格式) (2 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: 折射率(nD)
  2. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 折射率(nD)
化学概述: 1-ButanolMolGod_OVERVIEW_1
分子式C4H10O[1]
分子量74.12 g/mol[1]
熔点-89.3 °C[1][2][3]
沸点117.7 °C (760 mmHg)[1][2][3]
密度0.8095 g/cm³[1][3]
LogP(亲脂性)0.88[1]
pKa16.1
IUPAC名称butan-1-ol[1]
SMILESCCCCO[1]
InChIKeyLRHPLDYGYMQRHN-UHFFFAOYSA-N[1]

同义词: 1-butanol · Butan-1-ol · n-butanol · 71-36-3 · Butyl alcohol

数据来源: PubChem (NLM/NIH), Yaws Handbook 2nd ed. (2014)
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. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. applies to: 熔点 · 沸点
  3. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 熔点 · 沸点 · 密度

科学研究

[1]CrossRef2026
Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtu
[2]Europe PMC2024
(2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
[3]Europe PMC2021
(2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
[4]Europe PMC2019
et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
[5]Europe PMC2019
et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth
[6]Europe PMC2018
(2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
[7]CrossRef2017
Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-4921
[8]Europe PMC2014
(2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.
📚 科学参考文献(芝加哥作者-日期格式) 15 refs · 3 baz

MOLECULE 按CAS号参考文献(实时来自13+数据库)

来源: db:crossref (4) · db:Europe PMC (10) · db:arxiv (1)

  1. db:crossref Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtures: Experimental Data and Modeling". Journal of Chemical & Engineering Data. https://doi.org/10.1021/acs.jced.6c00041
  2. db:Europe PMC (2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
  3. db:Europe PMC (2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
  4. db:arxiv Baliram Lone, Prakash Khirade, Suresh Mehrotra. (2020). "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study". arXiv (2004.10125v1).
  5. db:Europe PMC et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
  6. db:Europe PMC et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth-yl]cyclo-butan-1-ol.". https://doi.org/10.1107/s2056989019004432
  7. db:Europe PMC (2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
  8. db:crossref Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_1240
  9. db:Europe PMC (2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.025
  10. db:Europe PMC et al.. (2011). "4-(4-{[(2-Phenyl-quinazolin-4-yl)-oxy]methyl}-1H-1,2,3-triazol-1-yl)butan-1-ol hemihydrate.". https://doi.org/10.1107/s1600536811027280
  11. db:Europe PMC (2009). "rac-(S)-2-(1H-Imidazol-1-yl)-3-methyl-butan-1-ol.". https://doi.org/10.1107/s1600536809004565
  12. db:crossref Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al.. (1996). "Excess Molar Enthalpies of Ternary Systems Butan-1-ol or Butan-2-ol + Aniline + Propanone and of Binary Systems Butan-1-ol or Butan-2-ol + Propanone at the Temperature 298.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960013l
  13. db:Europe PMC (1992). "Determination of nickel in biological materials after microwave dissolution using inductively coupled plasma atomic emission spectrometry with prior extraction into butan-1-ol.". https://doi.org/10.1039/an9921701157
  14. db:crossref Isamu Nagata, Kazuhiro Tamura. (1988). "Excess molar enthalpies of (butan-1-ol or 2-methylpropan-1-ol +acetonitrile), (2-methylpropan-1-ol +benzene), and (butan-1-ol or 2-methylpropan-1-ol+acetonitrile +benzene) at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90117-6
  15. db:Europe PMC (1975). "A study of the oxidation of butan-1-ol and propan-2-ol by nicotinamide-adenine dinucleotide catalysed by yeast alcohol dehydrogenase.". https://doi.org/10.1042/bj1470541
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
71-36-3
分子式
C4H10O
摩尔质量
74.12 g/mol
IUPAC名称 (EN)
butan-1-ol
SMILES
CCCCO
InChIKey
LRHPLDYGYMQRHN-UHFFFAOYSA-N
📚 Literatura naukowa (6 产品)MolGod_LITSCI_1
Baliram Lone, Prakash Khirade, Suresh Mehrotra · (2020) · arXiv (2004.10125v1)
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📈 出版时间线
1975
2012
2014
2019
2020
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
117.5
Temp. topnienia
-85.2
Density
0.81

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

🔍 外部标识符MolGod_EXTID_1
1 / 16个ID系统6%
数据库标识符操作
CAS Registry Number71-36-3打开 →

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

Further reading

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

扩展参考文献 (3)

  1. ★★★★☆ OPENLIBRARY 🔓 开放 International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization. 1987. "1-Butanol health and safety guide." World Health Organization. 链接 [访问日期: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Lee, Ivan C., St. Clair, Jeffrey G., Gamson, Adam S.. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol.". https://doi.org/10.21236/ada550017. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★☆☆☆☆ OPENLIBRARY 🔓 开放 Anonymous. 1995. "Truck transport of hazardous chemicals, 1-Butanol." U.S. Dept. of Transportation, Research and Special Programs Administration, John A. Volpe National Transportation Systems Center. 链接 [访问日期: 2026-09-21] CC0 (metadata)
📡 光谱学 — CAS 71-36-3MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

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IR IR (Infrared) — NIST WebBook
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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❓ 常见问题 (3)MolGod_FAQ_1
What is 71-36-3?
71-36-3 (CAS 71-36-3) 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 71-36-3?
The CAS number for 71-36-3 is 71-36-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
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How should 71-36-3 be stored?
71-36-3 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

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来源:PubChem,美国国家医学图书馆(NIH)。 CID: 263

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入1-Butanol浓度(任意单位),其余将自动计算。

分子量: 74.12 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 71-36-3MolGod_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
GHS05 — 腐蚀性
GHS05 腐蚀性
GHS07 — 刺激性/有害
GHS07 刺激性/有害

🚨 危险说明(H)

  • H226 — 易燃液体和蒸气
  • H302 — 吞咽有害
  • H335 — 可引起呼吸道刺激
  • H336 — 可引起昏睡或眩晕
  • H315 — 造成皮肤刺激
  • H318 — 造成严重眼损伤

🛡 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。
  • P264 — 作业后彻底清洗手部[和……]。

✓ 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:603-004-00-6。

参考文献(芝加哥格式): European Chemicals Agency. "butan-1-ol; n-butanol, Index No. 603-004-00-6." 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: 71-36-3 · 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)
🚚 运输分类(ADR / IATA / IMDG) UN 1120
UN编号
UN 1120
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
来源: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR 公路运输

类别:
包装组:
运输名称:
📅 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
1-Butanol
分子式
C4H10O
logP (XLogP3)
0.90
摩尔质量(g/mol)
74.12
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 = 8..

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)73 g/L (pomiar)28.4
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)+ 良好4.8
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)~ 平均9.4
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ 平均10.0
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− 差15.7
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− 差13.0
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ 良好8.0
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ 平均10.7
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ 平均11.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− 差16.9
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− 差15.0
✓ 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 71-36-3 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
2 2 0
健康: 2/4
易燃性: 2/4
反应性: 0/4
根据NFPA 704 / 由H代码计算

检查1-Butanol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
N-Butanol• 1-butanol / Butan-1-ol• IUPAC: butan-1-ol• CAS: 71-36-3• 分子式: C4H10O• 摩尔质量: 74.12 g/mol危险GHS危险说明:H226 H302 H335 H336 H315 H318P210: 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。P264: 作业后彻底清洗手部[和……]。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。

MW74.1LogP0.9HBD1HBA1RotB2TPSA20.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=74)✗ REOS (MW=74)✓ 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)
hERG(心脏毒性)
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. Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtures: Experimental Data and Modeling". Journal of Chemical & Engineering Data. https://doi.org/10.1021/acs.jced.6c00041
  22. (2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
  23. (2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
  24. Baliram Lone, Prakash Khirade, Suresh Mehrotra. (2020). "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study". arXiv (2004.10125v1).
  25. et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
  26. et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth-yl]cyclo-butan-1-ol.". https://doi.org/10.1107/s2056989019004432
  27. (2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
  28. Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_1240
  29. (2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.025
  30. et al.. (2011). "4-(4-{[(2-Phenyl-quinazolin-4-yl)-oxy]methyl}-1H-1,2,3-triazol-1-yl)butan-1-ol hemihydrate.". https://doi.org/10.1107/s1600536811027280
  31. (2009). "rac-(S)-2-(1H-Imidazol-1-yl)-3-methyl-butan-1-ol.". https://doi.org/10.1107/s1600536809004565
  32. Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al.. (1996). "Excess Molar Enthalpies of Ternary Systems Butan-1-ol or Butan-2-ol + Aniline + Propanone and of Binary Systems Butan-1-ol or Butan-2-ol + Propanone at the Temperature 298.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960013l
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  47. Isamu Nagata, Kazuhiro Tamura. 1988. "Excess molar enthalpies of (butan-1-ol or 2-methylpropan-1-ol +acetonitrile), (2-methylpropan-1-ol +benzene), and (butan-1-ol or 2-methylpropan-1-ol+acetonitrile +benzene) at 298.15 K." The Journal of Chemical Thermodynamics. DOI: 10.1016/0021-9614(88)90117-6. [DOI ↗]
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  54. et al. 2019. "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7<i>H</i>-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7<i>H</i>-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9<i>H</i>-purin-9-yl)meth-yl]cyclo-butan-1-ol." DOI: 10.1107/s2056989019004432. [DOI ↗]
  55. 2018. "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium." DOI: 10.1016/j.jtemb.2018.06.023. [DOI ↗]
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  57. 2014. "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory." DOI: 10.1016/j.saa.2014.04.025. [DOI ↗]
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  60. Baliram Lone, Prakash Khirade, Suresh Mehrotra. 2020. "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study." arXiv (2004.10125v1).
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📚 科学文献概览 — CAS 71-36-3MolGod_LITHUB_MAIN
⭐ 关键发现(科学文献) 13 出版物
🏆 CAS 71-36-3 — 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. (2019) · ACS Omega
    重要性: Open access
    SCORE 9.68 机制 Citations: 5 Open Access DOI ↗ PubMed ↗
  2. #2
    C J Dickenson; F M Dickinson (1975) · Biochemical Journal
    重要性: Open access
    SCORE 8.55 机制 Citations: 19 Open Access DOI ↗ PubMed ↗
  3. #3
    Peter W. R. Corfield; Paul Salvi (2024) · IUCrData
    重要性: 近期(2024) · open access
    SCORE 7.95 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2019) · Acta Crystallographica Section E Crystallographic Communications
    重要性: Open access
    SCORE 7.45 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    Tim Peppel; Martin Köckerling (2021) · IUCrData
    重要性: Open access
    SCORE 7.15 机制 Open Access DOI ↗ PubMed ↗
  6. #6
    Lucas Carvalho Lima; Rodrigo Papai; Ivanise Gaubeur (2018) · Journal of Trace Elements in Medicine and Biology
    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 6.23 分析 Citations: 2 DOI ↗ PubMed ↗
  7. #7
    Baliram Lone, Prakash Khirade, Suresh Mehrotra (2020) · arXiv (2004.10125v1)
    重要性: Open access
    SCORE 6.05 分析 Open Access
  8. #8
    Isamu Nagata, Kazuhiro Tamura (1988) · The Journal of Chemical Thermodynamics
    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 3.9 机制 Citations: 19 DOI ↗
  9. #9
    Guangfu Song; Fang Xue; Dongliang Li (2009) · Acta Crystallographica Section E Structure Reports Online
    重要性: Open access
    SCORE 3.85 机制 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2011) · Acta Crystallographica Section E Structure Reports Online
    重要性: Open access
    SCORE 3.45 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  11. #11
    Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al. (1996) · Journal of Chemical & Engineering Data
    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 2.71 机制 Citations: 7 DOI ↗
  12. #12
    K. Rajalakshmi; S. Gunasekaran; S. Kumaresan (2014) · 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 2.1 机制 Citations: 1 DOI ↗ PubMed ↗
  13. #13
    Elisa Vereda Alonso; Amparo García de Torres; José M. Cano Pavón (1992) · The Analyst
    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 1.6 分析 DOI ↗ PubMed ↗
🔬 HPLC — 方法与参数 — CAS 71-36-3MolGod_HPLCHUB_MAIN
🔬 HPLC/GC方法 (3 方法)
📄
Isolation and Characterization of the Anticancer Compound Piceatannol from Sophora Interrupta Bedd
HPLCInternational Journal of Preventive Medicine201590% ✓CC-BY-NC-SAResearch method (specificity, robustness)
色谱柱: C18, 5 μm
相: , yielding 15 fractions
检测: UV 570 nm
流速: 1.00 mL/min
温度: 40.0 °C
Inj.: 15 μL
Gradient: systems that is, n-hexane, chloroform, EtOAc, ethanol, and methanol
Mathi P, Das S, Nikhil K, Roy P, Yerra S, Ravada S, et al. Isolation and Characterization of the Anticancer Compound Piceatannol from Sophora Interrupta Bedd. International Journal of Preventive Medicine. 2015;6:101. doi:10.4103/2008-7802.167181
Background:Sophora belongs to the family of Fabaceae and the species in this genus are currently used as a folklore medicine for preventing a variety of ailments including cancer. Our aim was to identify and validate an anticancer compound from Sophora interrupta using multi-spectroscopic, anticancer screening, and molecular docking approach.Methods:The cytotoxicity of the various solvent extracts, petroleum ether, n-butanol, and ethyl acetate (EtOAc) of the S. interrupta root powder was evaluated in a breast cancer cell lines (MCF-7). The extract that had anticancer activity was subjected to column chromatography based on the polarity of the solvents. The anticancer activity of the elution fractions was validated using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The isolated metabolite fraction with anticancer activity was run through a C18 column isocratic and gradient high-performance liquid chromatography (HPLC). The structure of the isolated compound was characterized using 1H nuclear magnetic resonance (NMR), 13C-NMR, Fourier transform infrared spectroscopy, and liquid chromatography-mass spectrometer methods.Results:The crude EtAOc extract effectively inhibited the proliferation of MCF-7 cells. The column eluted chloroform and EtOAc (4:6) fraction of the EtOAc extract showed significant anticancer activity in the MCF-7 cells compared with normal mesenchymal stem cells. This fraction showed three major peaks in the HPLC chromatogram and the first major peak with a retention time (RT) of 7.153 was purified using preparative-HPLC. The structure of the compound is a piceatannol, which is a metabolic product of resveratrol. Piceatannol formed direct two hydrogen bond interactions between Cys912 (2H), and Glu878 of vascular endothelial growth factor receptor 1 (VEGFR1) with a glide-score (G-score) of −10.193, and two hydrogen bond interactions between Cys919, and Asp1046 of VEGFR2, with a G-score of −8.359. The structure is similar to that...
Active fractioncancer cell linescharacterizationphenolpiceatannolroots
📄
An Efficient Method for the Preparative Isolation and Purification of Flavonoids from Leaves of Crataegus pinnatifida by HSCCC and Pre-HPLC
HPLCMolecules : A Journal of201793% ✓CC-BYResearch method (specificity, robustness)
色谱柱: C18, 5 μm
相: and stationary phase (1:1) as a sample solution
检测: UV 254 nm
流速: 3.00 mL/min
温度: 25.0 °C
Gradient: elution mode was set as follows: 0–3 min, 13–14% A
HPLC Chromatogram💾 JCAMP📄 CSV
Wen L, Lin Y, Lv R, Yan H, Yu J, Zhao H, et al. An Efficient Method for the Preparative Isolation and Purification of Flavonoids from Leaves of Crataegus pinnatifida by HSCCC and Pre-HPLC. Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry. 2017;22:767. doi:10.3390/molecules22050767
In this work, flavonoid fraction from the leaves of Crataegus pinnatifida was separated into its seven main constituents using a combination of HSCCC coupled with pre-HPLC. In the first step, the total flavonoid extract was subjected to HSCCC with a two-solvent system of chloroform/methanol/water/n-butanol (4:3:2:1.5, v/v), yielding four pure compounds, namely (–)-epicatechin (1), quercetin-3-O-(2,6-di-α-l-rhamnopyranosyl)-β-d-galactopyranoside (2), 4′′-O-glucosylvitexin (3) and 2′′-O-rhamnosylvitexin (4) as well as a mixture of three further flavonoids. An extrusion mode was used to rapidly separate quercetin-3-O-(2,6-di-α-l-rhamnopyranosyl)-β-d-galactopyranoside with a big KD-value. In the second step, the mixture that resulted from HSCCC was separated by pre-HPLC, resulting in three pure compounds including: vitexin (5), hyperoside (6) and isoquercitrin (7). The purities of the isolated compounds were established to be over 98%, as determined by HPLC. The structures of these seven flavonoids were elucidated by ESI-MS and NMR spectroscopic analyses.
leavesflavonoidsHSCCC and pre-HPLC combinationextrusion mode
📄
Rapid Separation of Asiatic Acid, Quercetin, and Kaempferol from Traditional Chinese Medicine Centella asiatica (L.) Urban Using HSCCC-Semi-Prep-HPLC and the Assessment of Their Potential as Fatty Acid Synthase Inhibitors
HPLCInternational Journal of Analytical Chemistry202390% ✓CC-BYResearch method (specificity, robustness)
色谱柱: C18, 5 μm
相: , various ion-pairing reagents were added to improve the resolution of the…
检测: MS/MS
流速: 1.00 mL/min
温度: 25.0 °C
Inj.: 20 μL
Gradient: pump, UV-2487 dual-wavelength UV detector, empower workstation, which were all…
Xia B, Li Y, Liu Y, Sun W, Chen J, Li L, et al. Rapid Separation of Asiatic Acid, Quercetin, and Kaempferol from Traditional Chinese Medicine Centella asiatica (L.) Urban Using HSCCC-Semi-Prep-HPLC and the Assessment of Their Potential as Fatty Acid Synthase Inhibitors. International Journal of Analytical Chemistry. 2023;2023:7769368. doi:10.1155/2023/7769368
The main objective of this study was to rapidly separate asiatic acid (AA), quercetin (QCN), and kaempferol (KPL) from Centella asiatica (L.) Urban using high-speed counter-current chromatography (HSCCC) in tandem with the UV detector of semipreparative high-performance liquid chromatography (Semi-Prep-HPLC) and to evaluate their potential as inhibitors of fatty acid synthetase (FAS). To efficiently prepare large amounts of AA, QCN, and KPL from Centella asiatica (L.) Urban, rapid and simple methods by HSCCC were established respectively based on the partition coefficients (K values) of crude samples. The conditions of HSCCC-Semi-Prep-HPLC for the large-scale separation of AA, QCN, and KPL from Centella asiatica (L.) Urban were established and optimized. This included selecting the solvent system, flow rate, rotation speed, and so on. HSCCC-Semi-Prep-HPLC was successfully applied to separate and purify AA, QCN, and KPL, with n-hexane-n-butanol-methanol-water (3 : 1 : 3 : 3, V : V : V : V) as the solvent system for AA, which was detected at a wavelength of 210 nm with the stationary phase retention of 70%, and with n-hexane-ethyl acetate-methanol-water (0.8 : 0.9 : 1.2 : 1, V : V : V : V) as the solvent system for the co-separation of QCN and KPL, which was detected at a wavelength of 254 nm with the stationary phase retention of 65%. AA could be isolated at a large scale with high purity (>91.0%) in only one-step HSCCC-Semi-Prep-HPLC separation (within 150 min) under the optimized conditions. Meanwhile, QCN and KPL could be simultaneously isolated at a large scale with high purity (>99.1%) by another one-step HSCCC-Semi-Prep-HPLC separation (within 240 min) under the optimized conditions. The assessment of inhibition potential revealed that AA exhibited the strongest inhibitory effect on FAS, with an IC50 of 9.52 ± 0.76 μg/mL. Madecassic acid (MA) followed closely with IC50 values of 10.84 ± 0.92 μg/mL. QCN and KPL showed similar and relatively weaker inhibito...
📈 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) ↗

📋 方法比较
技术 色谱柱 分析时间 检测 流动相 来源
HPLC C18 UV 570 nm , yielding 15 fractions DOI ↗
HPLC C18 UV 254 nm and stationary phase (1:1) as a sample solution DOI ↗
HPLC C18 MS/MS , various ion-pairing reagents were added to improve… DOI ↗
🔧 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 71-36-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
3.45 min
Range: 2.42 – 4.49
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
= 6.746 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

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

化学家的真实问题

First column connection — no leak

A C18 100×4.6 mm column straight out of the box. How to connect it without dismantling it and spilling ACN over the autosampler?

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

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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

Dla logP=0.9 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=74.12, CAS 71-36-3) 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

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

Source: ResearchGate

Gradient Problem From The Lab

SPE dla matrix effect w plasma

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

常见问题

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla butan-1-ol (logP=0.9) → szacunkowe Rt=3.45 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

Source: LCGC

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

Source: Snyder Seminar

Column Choice Dilemma

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

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=74.12 (CAS 71-36-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

Pressure too high — what next?

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

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

Fast method dla release testing

CEO: „23 minutes is too long, 100 batches/day". You need a 5-min method keeping Rs ≥ 2.0 for all 6 impurities.

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-1-ol (CAS 71-36-3) 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

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

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。

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
发生了什么:

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

💡 Lekcja:

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

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
发生了什么:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

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 71-36-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
2-Methyl-1,3-Propanediol (MPO)
Ta sama kategoria · Ta sama kategoria produktu
PEG (350/400/600/800/1000/2000)
Ta sama kategoria · Ta sama kategoria produktu
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
📄 分析证书(CoA) CAS 71-36-3 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
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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扩展参考文献 (3)

  1. ★★★★☆ OPENLIBRARY 🔓 开放 International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization. 1987. "1-Butanol health and safety guide." World Health Organization. 链接 [访问日期: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Lee, Ivan C., St. Clair, Jeffrey G., Gamson, Adam S.. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol.". https://doi.org/10.21236/ada550017. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★☆☆☆☆ OPENLIBRARY 🔓 开放 Anonymous. 1995. "Truck transport of hazardous chemicals, 1-Butanol." U.S. Dept. of Transportation, Research and Special Programs Administration, John A. Volpe National Transportation Systems Center. 链接 [访问日期: 2026-09-21] CC0 (metadata)
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) 122 条目

以上折叠面板中针对CAS号71-36-3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 71-36-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=71-36-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 71-36-3. 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 71-36-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=71-36-3.

📐 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.
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📖 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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