什么是1-Hexanol？

1-Hexanol (CAS 111-27-3)是一种化学式为 C6H14O 的化合物，摩尔质量为 102.17 g/mol。化学数据来自 PubChem（美国国立卫生研究院 NIH）。

1-Hexanol 的 CAS 编号是什么？

1-Hexanol 的 CAS 编号（Chemical Abstracts Service）是 111-27-3。

1-Hexanol 的化学式是什么？

1-Hexanol 的化学式是 C6H14O。 IUPAC 名称：hexan-1-ol。

在哪里购买 1-Hexanol（CAS 111-27-3）？

1-Hexanol（CAS 111-27-3）可在商店 Eapearl Chemical 购买：https://epchems.online/products/1-hexanol/。最新的价格和库存信息请见产品页面。

1-Hexanol

N-Hexyl /Hexyl alcohol

CAS 111-27-3 EC 203-852-3 C6H14O Alcohol CLP Warning

📄 下载安全数据表（PDF）

MolGod_SDSCARD_1

REACH 2020/878

v1 · 21.09.2026

Specification

Product Name	1-Hexanol
Other Names	N-Hexyl /Hexyl alcohol
CAS No.	111-27-3
EINECS No.	203-852-3
MF	C6H14O
Molecular weight	102.17
Purity	99.0%
Appearance	Colorless liquid with fruity odor
Density	0.814 g/mL at 25 °C (lit.)
Melting point	-44.6 °C (lit.)
Boiling point	157°C (lit.)
Flashing point	63 °C (closed cup)/145°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

Warning

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

H302 Harmful if swallowed

Precautionary statements (2)

P264 Wash thoroughly after handling
P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "hexan-1-ol, Index No. 603-059-00-6." 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

Drum170 kg

IBC Drum1000 kg

ISO tank (20ft)18-20m³

ISO tank (40ft)36-40m³

1-Hexanol, also known as n-hexanol, is a colorless, flammable liquid with a mild, fruity odor. Its molecular formula is C₆H₁₄O, and it is slightly miscible with water but highly soluble in ethanol, ether, chloroform and most organic solvents. With moderate volatility and excellent solvency, it is a versatile industrial solvent and chemical intermediate widely used in flavors, cosmetics and organic synthesis.
In the flavor and fragrance industry, 1-hexanol is a key ingredient that imparts fruity, floral and green notes to foods, beverages and perfumes, and also serves as a precursor to synthesize esters and other aroma compounds. As a high-boiling solvent, it is applied in coatings, inks and cleaning agents to dissolve resins, oils and waxes effectively, ensuring smooth film formation.

In chemical manufacturing, it is a critical raw material for producing plasticizers, surfactants and lubricant additives, enhancing polymer flexibility and durability. In cosmetics, it acts as a co-solvent and emollient to improve product spreadability.
Classified as a Class 3 flammable liquid, 1-hexanol must be stored in cool, well-ventilated areas away from heat and oxidizers, with proper protective equipment used during handling.

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Product Description

n-Hexanol (1-Hexanol) is a high-purity aliphatic alcohol, appearing as a colorless, transparent liquid with a mild, characteristic fruity odor.

With the chemical formula C6H14O, it exhibits low water solubility and excellent compatibility with most organic solvents, including ethers, alcohols, and hydrocarbons.

Our product features stable chemical properties, low volatility, and high boiling point, with a purity of ≥99.0% and minimal impurities, suitable for industrial and specialty applications.

It is packaged in 200-liter sealed steel drums and 1000L IBC tanks, equipped with anti-corrosion and leak-proof designs to ensure safe storage and transportation, fully complying with international chemical logistics standards.

n-Hexanol serves as a crucial intermediate and solvent across multiple industries. Primarily, it is used in the synthesis of plasticizers, surfactants, and esters, which are vital for coatings, adhesives, and synthetic resin production.

In the fragrance and cosmetic industry, it acts as a fixative and blending agent to enhance aroma stability. Additionally, it functions as an extraction solvent in pharmaceuticals and a processing aid in the rubber and textile sectors.

Its unique molecular structure also makes it an effective defoamer and wetting agent in industrial processes, providing reliable performance for high-quality manufacturing and meeting the diverse needs of downstream applications.

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Delivery&Payment method

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Frequently asked

In what packaging is 1-Hexanol shipped?

Standard formats are Drum (170 kg), IBC Drum (1000 kg), ISO tank (20ft) (18-20m³), ISO tank (40ft) (36-40m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for 1-Hexanol?

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

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TPG

CAS 24800-44-0 99.9% Alcohol SDS

1-Propanol (n-Propanol)

n-Propanol, Propyl Alcohol

CAS 71-23-8 99.50%min Alcohol Danger

Tetraethylene Glycol

DEG

CAS 112-60-7 99% Alcohol SDS Warning

🧬 3D分子可视化器

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 111-27-3MolGod_PROPHUB_MAIN

📊 物理化学性质

快速参考

化学式： —

分子量： 102.17 g/mol

CAS号： 111-27-3

详细性质

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

属性	值	单位	条件	来源
折射率（n_D）	1.4178^[1]^[2]		20 °C, D-line	Yaws Handbook 2nd ed. (2014)

🔬 高级属性

化学标识符

SMILES: CCCCCCO

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)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 折射率（nD）
Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 折射率（nD）

📐 理化性质（数据库） 23 字段 MolGod评分：主要

属性	值	单位	条件	来源
熔点	-45 ^[1]^[2]^[3]	°C	1 atm	Yaws Handbook 2nd ed. (2014)
沸点	158 ^[1]	°C	760 mmHg	Yaws Handbook 2nd ed. (2014)
水溶性	5.9 ^[1]	g/L	25°C	Yaws Handbook 2nd ed. (2014)
密度 (ρ)	0.8136 ^[1]	g/cm³	20°C	Yaws Handbook 2nd ed. (2014)
折射率 (n_D)	1.4178 ^[1]^[3]	—	20°C, sodium D	Yaws Handbook 2nd ed. (2014)
黏度 (η)	4.578 ^[1]	cP	25°C	Yaws Handbook 2nd ed. (2014)
蒸气压	0.91 ^[1]	mmHg	25°C	Yaws Handbook 2nd ed. (2014)
闪点	63	°C	closed cup	No primary source
自燃温度	285	°C	in air	No primary source
pKa₁	15.3	—		No primary source
logP (辛醇/水)	2.03	—		No primary source
logD (pH 7)	2.03 ^[1]	—	pH 7	Yaws Handbook 2nd ed. (2014)
介电常数 (ε)	13.3 ^[1]	—		Yaws Handbook 2nd ed. (2014)
表面张力	25.81 ^[1]	mN/m		Yaws Handbook 2nd ed. (2014)
比热容 (cp)	2.49 ^[1]	J/(g·K)		Yaws Handbook 2nd ed. (2014)
热导率 (k)	0.149 ^[1]	W/(m·K)		Yaws Handbook 2nd ed. (2014)
偶极矩 (μ)	1.55 ^[1]	D		Yaws Handbook 2nd ed. (2014)
ΔH 汽化	44.5 ^[1]	kJ/mol		Yaws Handbook 2nd ed. (2014)
ΔH 熔化	14.7 ^[1]	kJ/mol	at mp	Yaws Handbook 2nd ed. (2014)
临界温度 (Tc)	337.9 ^[1]	°C	critical point	Yaws Handbook 2nd ed. (2014)
临界压力 (Pc)	34 ^[1]	bar	critical point	Yaws Handbook 2nd ed. (2014)
偏心因子 (ω)	0.556 ^[1]	—	Pitzer	Yaws Handbook 2nd ed. (2014)
乙醇溶解度	miscible ^[1]	—	qualitative description (no numerical value)	Yaws Handbook 2nd ed. (2014)

📚 科学参考文献（芝加哥作者-日期格式） (3 来源)

Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 熔点 · 沸点 · 水溶性 · 密度 (ρ) · 折射率 (n_D) · 黏度 (η) · 蒸气压 · logD (pH 7) · 介电常数 (ε) · 表面张力 · 比热容 (cp) · 热导率 (k) · 偶极矩 (μ) · ΔH 汽化 · ΔH 熔化 · 临界温度 (Tc) · 临界压力 (Pc) · 偏心因子 (ω) · 乙醇溶解度
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 熔点 · 折射率 (n_D)

物理化学值来源于上述独立、同行评审的来源。

化学概述: 1-HexanolMolGod_OVERVIEW_1

分子式	C₆H₁₄O^[1]
分子量	102.17 g/mol^[1]
熔点	-45 °C^[1]^[2]^[3]
沸点	158 °C (760 mmHg)^[3]
密度	0.8136 g/cm³^[3]
LogP（亲脂性）	2.03^[1]
pKa	15.3
IUPAC名称	hexan-1-ol^[1]
SMILES	`CCCCCCO`^[1]
InChIKey	`ZSIAUFGUXNUGDI-UHFFFAOYSA-N`^[1]

同义词: 1-Hexanol · Hexyl alcohol · Hexan-1-ol · 111-27-3 · n-Hexanol

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)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点
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]PubMed2024

Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.

Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food

[2]Europe PMC2023

Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).

et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772

[3]Europe PMC2019

Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.

et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pnt

[4]Europe PMC2017

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and…

et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution ass

[5]CrossRef2017

Refractive index of hexan-1-ol

Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251

[6]Europe PMC2015

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.

(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://do

[7]Europe PMC2015

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242

[8]Europe PMC2011

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.

et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activatio

📚 科学参考文献（芝加哥作者-日期格式） 17 refs · 3 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:pubmed (1) · db:Europe PMC (9) · db:crossref (7)

db:pubmed Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193 →
db:Europe PMC et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772 →
db:Europe PMC et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235 →
db:Europe PMC et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116 →
db:crossref Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251 →
db:Europe PMC (2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438 →
db:Europe PMC et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242 →
db:Europe PMC et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376 →
db:Europe PMC et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001 →
db:Europe PMC (2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134 →
db:crossref Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144 →
db:Europe PMC (2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
db:crossref Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1 →
db:crossref M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5 →
db:crossref R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215 →
db:crossref (0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001 →
db:crossref (0). "Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K". https://doi.org/10.1021/acs.jced.6c00049.s001 →

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: 111-27-3
分子式: C6H14O
摩尔质量: 102.17 g/mol
IUPAC名称 (EN): hexan-1-ol
SMILES: CCCCCCO
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N

📚 Literatura naukowa (13 产品)MolGod_LITSCI_1

🔓

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation. 58 citations

et al. · (2011)

DOI ↗PubMed ↗PDF ↗

🔒

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol. 5 citations

(2015)

DOI ↗PubMed ↗

🔒

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay. 21 citations

et al. · (2017)

DOI ↗PubMed ↗

🔓

Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex. 9 citations

et al. · (2019)

DOI ↗PubMed ↗PDF ↗

🔒

Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol. 15 citations

et al. · (2011)

DOI ↗PubMed ↗

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📡 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: 156.9
Temp. topnienia: -48.2
Density: 0.82

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 Number	111-27-3	打开 →
PubChem CID	8103^[1]	打开 →
InChIKey	ZSIAUFGUXNUGDI-UHFFFAOYSA-N^[1]	打开 →
InChI	InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3^[1]
SMILES	CCCCCCO^[1]
EC Number	203-852-3^[2]	打开 →
ChEMBL	CHEMBL14085^[3]	打开 →
HMDB	HMDB0012971	打开 →
ChemSpider	7812^[4]	打开 →
MeSH UID (NLM)	C036260	打开 →
UNII (FDA)	6CP2QER8GS	打开 →
NSC Number (NCI)	9254	打开 →
WikiData QID	Q76933	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)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

扩展参考文献 (3)

★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)

📡 光谱学 — CAS 111-27-3MolGod_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

Public domain (US Federal)

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🔗 来源

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📚 NIST Chemistry WebBook, SRD 69

MS (NIST) Mass Spectrum (EI) — NIST WebBook

Public domain (US Federal)

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🔗 来源

— 点

📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

Public domain (US Federal)

▶ 点击加载光谱

🔗 来源

— 点

📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

▶ 点击加载光谱

🔗 来源

— 点

📚 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

— 点

📚 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 ★★☆☆☆ ⓘ 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 (8)MolGod_FAQ_1

What is 1-Hexanol?

1-Hexanol (CAS 111-27-3) is a chemical compound with the molecular formula C6H14O and a molecular weight of 102.17 g/mol. The chemical data comes from PubChem (National Institutes of Health, USA).

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What is the CAS number of 1-Hexanol?

The CAS number for 1-Hexanol is 111-27-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

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What is the chemical formula of 1-Hexanol?

The molecular formula of 1-Hexanol is C6H14O. Its molecular weight is 102.17 g/mol.

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What is the melting point of 1-Hexanol?

The melting point of 1-Hexanol is -47.0231.

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What is the boiling point of 1-Hexanol?

The boiling point of 1-Hexanol is 156.9327.

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What is the density of 1-Hexanol?

The density of 1-Hexanol is 0.8355.

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Is 1-Hexanol hazardous?

1-Hexanol carries the GHS classification: Array, Array, Array, Warning, https://pubchem.ncbi.nlm.nih.gov/compound/8103#section=Safety-and-Hazards. Read the safety data sheet before use and follow the handling precautions it states.

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How should 1-Hexanol be stored?

1-Hexanol should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.

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➕ 建议问题

下载结构文件MolGod_STRDL_1

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

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 更多格式（PubChem）

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 8103

🔄 浓度单位转换器实时 MolGod_UNITCONV_1

输入1-Hexanol浓度（任意单位），其余将自动计算。

分子量： 102.17 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) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	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)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (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 ↔ molarity	c (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 ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	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)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	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)

📚 参考文献（8个权威来源）

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
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
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
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
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)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
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 111-27-3MolGod_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)。

⚠ 警告 (Warning)

GHS07 刺激性/有害

🚨 危险说明（H）

H302 — 吞咽有害

🛡 防范说明（P）

P264 — 作业后彻底清洗手部[和……]。
P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。索引号：603-059-00-6。

参考文献（芝加哥格式）： European Chemicals Agency. "hexan-1-ol, Index No. 603-059-00-6." 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。

☢️ 毒理学数据 (IARC + EPA CTX)

🧬 IARC致癌物分类

IARC分类：

该CAS无单独的IARC条目在已检查的列表中无单独的IARC专著——这并不确认无致癌性。请检查CLP/GHS分类（CMR / GHS章节）。

🌍 生态毒理学与环境归趋（SDS 第 8/12 节）

LC₅₀ (鱼类):	`97.7 mg/L (Pimephales promelas, 96 h)`
EC₅₀ (Daphnia):	`201 mg/L (Daphnia magna, 24 h)`

来源： U.S. EPA ECOTOX Knowledgebase — https://cfpub.epa.gov/ecotox/

🔬 职业接触限值（PubChem × NIOSH/OSHA）

⚠️ 协调CLP分类（ECHA附件VI）

H302

ℹ️ 供应商GHS通知（自我分类 — 非约束性）

以下代码为额外的供应商自我分类（自我分类，ECHA C&L / PubChem通知）— 是对上述具有约束力的协调附件VI分类的补充；可能冗余。

最高报告的信号词： Warning （根据通知提交者，非约束性）

H226 H302 H312 H315 H319

📚 来源： IARC Monographs (WHO) · PubChem Compound (CID 8103)
最后验证：未确认

📚 来源 · 参考文献（芝加哥注释-书目格式）

Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193 [DOI]
et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772 [DOI]
et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235 [DOI]
et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116 [DOI]
Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251 [DOI]
(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438 [DOI]
et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242 [DOI]
et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376 [DOI]
et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001 [DOI]
(2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134 [DOI]
Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144 [DOI]
(2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1 [DOI]
M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5 [DOI]
R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215 [DOI]

♻️ 化学废物处置（BDO）刺激性

📋 EWC代码（欧洲废物目录）：
16 05 06* 含有危险物质的实验室和分析化学品（试剂）

带星号（*）的代码 = 危险废物，需要BDO注册 + 运输协议（废物转移卡）。

🌍 环境危害: 否

💧 水污染风险: 是

🌱 土壤污染风险: 否

🚫 不可排入下水道: 是

⚠️ Large spill — HAZMAT response: 否

📚 科学参考文献（芝加哥作者-日期格式）

European Commission. 2014. Commission Decision 2014/955/EU on the list of waste pursuant to Directive 2008/98/EC. Official Journal of the European Union. Decyzja 2014/955/UE. [link ↗] — 欧洲废物清单 — 6 位 EWC 代码 + 危险废物星号
Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów. Dziennik Ustaw RP 2020 poz. 10. [link ↗] — 波兰废物目录 — 实施 2014/955/EU 决定
Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych. Ministerstwo Klimatu i Środowiska. [link ↗] — 波兰废物数据库（BDO）中央登记册——废物管理授权公司完整列表
Poland — Sejm of the Republic of Poland. 2012. Act of 14 December 2012 on waste. Journal of Laws (Dz.U.) 2013 item 21 (as amended). [link ↗] — 国家法案——定义废物生产者的义务 + BDO注册
Furr, A. Keith, ed.. 2000. CRC Handbook of Laboratory Safety. CRC Press. — 实验室废物分类 + 分拣程序（废物管理章节）；EN 374:2013 处理危险废物人员的手套标准。
Pohanish, Richard P.. 2017. Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens. Elsevier. — 按CAS号的废物分类 + 不相容性——EWC映射输入。
Lewis, Richard J.. 2012. Sax's Dangerous Properties of Industrial Materials. Wiley. — 废物的反应性 + 储存兼容性（氧化剂与易燃物——分开的废物流）。
NIOSH. 2024. Pocket Guide to Chemical Hazards. U.S. Department of Health and Human Services. [link ↗] — 按CAS号的PEL/REL/IDLH——废物运输（KPO）期间所需PPE的基础。
OSHA. 2024. Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER). Occupational Safety and Health Administration. [link ↗] — 29 CFR 1910.120——处理危险废物的培训 + PPE。
European Parliament and Council. 2008. Directive 2008/98/EC on waste (Waste Framework Directive). Official Journal of the European Union L 312/3. [link ↗] — 废物管理层次结构（预防→回收→处置）；定义“危险废物”。
European Parliament and Council. 2009. Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures. Official Journal of the European Union L 353. [link ↗] — CLP危险说明分类 → 映射到EWC *（星号=危险）。
United Nations Economic Commission for Europe (UNECE). 2023. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025). UNECE. [link ↗] — ADR——危险废物运输要求（KPO + UN编号 + 1–9类）。
IPCS INCHEM. 2024. International Programme on Chemical Safety — Waste Management Guidelines. WHO/UNEP/ILO. [link ↗] — 按CAS号的中和 + 处置国际指南。
European Parliament and Council. 2006. Regulation (EC) No 1013/2006 on Shipments of Waste. Official Journal of the European Union L 190: 1–98. [link ↗] — 危险废物跨境转移——出口前的通知 + 同意要求

📋 法规合规检查表刺激性 1 要求 7 项目

ℹ️ 法规义务检查表 针对CAS号 111-27-3. 状态基于：ADR 2025（表 A）、REACH 附件 XVII、CLP 附件 VI（协调分类）、来自 m14-spill DB 的 hazard class、SVHC、GIS 以及 NDS PL。原则：无数据 = 无主张（我们不会在没有依据的情况下声明“无限制”）。

✅ 安全数据表（SDS）可用 已完成

如何确保合规： 要求：符合法规1907/2006（REACH）附件II的现行安全数据表，16节格式。

法律依据： Regulation (EC) 1907/2006 (REACH) Art. 31 + Annex II
📎 来源/表格 ↗
▣ 符合CLP的标签（GHS象形图 + 信号词 + 危险说明/防范说明） 要求

如何确保合规： 标签必须包含：GHS象形图、信号词（危险/警告）、危险说明（H）和防范说明（P）、制造商信息。自2010年（物质）和2015年（混合物）起要求。该物质适用协调分类（CLP附件VI）——见下文；优先于自行分类。

法律依据： Regulation (EC) 1272/2008 (CLP) Art. 17-33 + Annex VI (harmonised classification)

统一分类（CLP附件VI）： Acute Tox. 4 * — H302 · Index 603-059-00-6
📎 来源/表格 ↗
❓ ADR运输（国际协议） 待核实

如何确保合规： MOL-GOD数据集中无此CAS号的ADR数据。不要假定无限制——发货前，请核实ADR 2025（表A）及安全数据表第14节中的运输分类。

法律依据： European Agreement ADR 2025 + Act of 19 August 2011 on the transport of dangerous goods
📎 来源/表格 ↗
🔵 REACH注册（>1吨/年欧盟进口） 有条件

如何确保合规： 进口商/生产商≥1吨/年必须向ECHA注册该物质（技术档案 + 若≥10吨需化学品安全报告）。查阅ECHA附件VI/已注册物质清单。

法律依据： Regulation (EC) 1907/2006 (REACH) Art. 5-22
📎 来源/表格 ↗
❓ SVHC通报（高度关注物质） 待核实

如何确保合规： SVHC状态未在可用数据集中验证 — 请检查当前ECHA候选清单；不要假定无条目。

法律依据： REACH Art. 7(2) + 33 — SVHC notification + communication
📎 来源/表格 ↗
❓ REACH 附件 XIV（授权清单） 待核实

如何确保合规： 未对照 ECHA 授权清单进行核实 — 请查阅 REACH 附件 XIV。

法律依据： Regulation (EC) 1907/2006 (REACH) Annex XIV — authorisation
📎 来源/表格 ↗
⚪ REACH 附件 XVII（使用/上市限制） 不适用

如何确保合规： Zweryfikowano wobec klasyfikacji zharmonizowanej (CLP Załącznik VI): substancja NIE ma klasyfikacji CMR kat. 1A/1B, więc NIE podlega ogólnemu zakazowi sprzedaży ogółowi społeczeństwa z poz. 28–30 Załącznika XVII. UWAGA: szczegółowe (nie-CMR) pozycje Załącznika XVII nie są objęte zbiorem MOL-GOD (zbiór niepełny) — przy wątpliwości sprawdź skonsolidowany Załącznik XVII na stronach ECHA.

法律依据： Regulation (EC) 1907/2006 (REACH) Annex XVII — restrictions on manufacture/placing on the market/use
📎 来源/表格 ↗

📚 科学参考文献（芝加哥作者-日期格式）

European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — 物质和混合物的分类、标签和包装（欧盟GHS实施）
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — 化学品的注册、评估和授权；SVHC；安全数据表附件II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — 约600种化学物质的NDS和NDSCh——现行波兰职业接触限值
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — 危险货物道路运输国际协议 — UN编号、类别、包装

📚 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： 111-27-3 · PubChem ↗

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
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
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
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
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
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）。

测量结果：

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 CHEMBL14085 ↗

扩展参考文献 (3)

★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)

🚚 运输分类（ADR / IATA / IMDG） UN 2282

UN编号

UN 2282

UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment.

来源: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR 公路运输

类别:
包装组:
运输名称:

来源： ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 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-Hexanol

分子式

C6H14O

logP (XLogP3)

2.00

摩尔质量（g/mol）

102.17

极性

疏水性（非极性）

⚠️ GC估算（Hoftyzer-Van Krevelen）。该CAS无文献HSP数据——精度±2 MPa½。请实验验证。

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)	5.9 g/L (pomiar)	—		✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	—	—	brak podstawy	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	—	—	brak podstawy	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	—	—	brak podstawy	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	—	—	brak podstawy	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	—	—	brak podstawy	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	—	—	brak podstawy	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	—	—	brak podstawy	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	—	—	brak podstawy	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	—	—	brak podstawy	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	—	—	brak podstawy	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

来源： PubChem (NIH) · Hansen Solubility Database

📚 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)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

溶解性理论（应用于相容性预测）：

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).
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。
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
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.
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.
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.
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）。
PubChem Compound Database — CAS 111-27-3 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

健康： 2/4

易燃性： 0/4

反应性： 0/4

根据NFPA 704 / 由H代码计算

检查1-Hexanol是否与另一种试剂兼容

📦 储存兼容性矩阵

	酸类	碱	氧化剂	易燃	毒性	Gazy
酸类	✓	✗	✗	✗	⚠	✗
碱	✗	✓	⚠	⚠	⚠	⚠
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

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

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 实验室方案生成器 MolGod_PROTOCOL_1

目标浓度

体积（mL）

姓名首字母

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

浓度

制备日期

姓名首字母

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。

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=102)✗ REOS (MW=102)✗ Lead-like Ro3 (RotB=4)

属性	值	评级
吸收（GI）	高	✓
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）	✓ 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）

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.
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.
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.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
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.
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.
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.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
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.
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.
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.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
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.
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.
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.
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.
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.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193
et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772
et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235
et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116
Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251
(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438
et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242
et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376
et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001
(2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134
Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144
(2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1
M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5
R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215
(0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001
(0). "Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K". https://doi.org/10.1021/acs.jced.6c00049.s001
Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. [DOI ↗]
Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
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.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗

🧪 溶液配制助手（Smart Prep） MolGod_PREP_2

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 111-27-3MolGod_LITHUB_MAIN

⭐ 关键发现（科学文献） 12 出版物

🏆 CAS 111-27-3 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.

#1

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.

et al. (2011) · Journal of Experimental Botany

重要性： Open access

SCORE 9.46 机制 Citations: 58 Open Access DOI ↗ PubMed ↗
#2

Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).

et al. (2023) · Acta Crystallographica Section E Crystallographic Communications

重要性： 近期（2023） · open access

SCORE 8.55 机制 Open Access DOI ↗ PubMed ↗
#3

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.

et al. (2017) · Food Chemistry

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 6.93 分析 Citations: 21 DOI ↗ PubMed ↗
#4

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

et al. (2015) · Acta Crystallographica Section E Crystallographic Communications

重要性： Open access

SCORE 6.78 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
#5

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.

Zhijie Weng; Yongyong Zheng; Jianqi Li (2015) · Chemical Biology & Drug Design

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 机制 Citations: 5 DOI ↗ PubMed ↗
#6

6-S-Trityl-mercapto-hexan-1-ol

Zoltán Kupihár, Zoltán Schmél, Lajos Kovács (2000) · Molecules

重要性： Open access

SCORE 4.48 机制 Citations: 2 Open Access DOI ↗
#7

Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K

M.K. Kumaran, George C. Benson (1983) · 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 4.29 机制 Citations: 26 DOI ↗
#8

Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.

et al. (2011) · Parasitology International

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 3.91 机制 Citations: 15 DOI ↗ PubMed ↗
#9

A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.

Thashree Marimuthu; Muhammad D. Bala; Holger B. Friedrich (2008) · Acta Crystallographica Section E Structure Reports Online

重要性： Open access

SCORE 3.15 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
#10

Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde

(2000)

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 2.23 机制 Citations: 2 PubMed ↗
#11

USE OF 3-MERCAPTO-3-METHYL-HEXAN-1-OL FUR USE AS MALODOR STANDARD

et al. (2007)

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 0.8 分析
#12

Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K

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 0 分析 DOI ↗

Tag	TF	DF	IDF	Score
hexan-	10	8	1.442	14.418
title compound	4	4	2.03	11.366
activity	5	3	2.253	11.264
plasmodium falciparum	3	2	2.54	10.67
mol-ecules	4	2	2.54	10.162
synthesis	5	4	2.03	10.148
identified	3	2	2.54	7.621
parasite	3	2	2.54	7.621
crystal structure	2	2	2.54	7.113
asymmetric unit	2	2	2.54	7.113

🔬 HPLC — 方法与参数 — CAS 111-27-3MolGod_HPLCHUB_MAIN

📈 HPLC梯度——优化器（LSS）模板

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

色谱柱: C18
缓冲液: phosphate
流速: 1 mL/min
logP: 2 (PubChem XLogP3)
斜率: 21% → 95% B, 15 min
总分析时间: 28 min

t (min)	%A	%B	flow (mL/min)	备注
0	79	21	1	开始（平衡）
2	79	21	1	初始保持结束
17	5	95	1	LSS 梯度结束
22	5	95	1	色谱柱清洗
23	79	21	1	返回初始条件
28	79	21	1	再平衡

📚 科学参考文献（芝加哥作者-日期格式）

Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/111-27-3

📐 色谱柱尺寸 — van Deemter 计算器 N=12,466

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

尺寸	150 × 4.6 mm, 5 µm
理论塔板数 (N)	12,466
u_opt 时的 N	12,500
HETP（理论塔板高度，当前）	12.032 µm
最小 HETP	12 µm
线速度 (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
背压 (ΔP)	42.1 bar
分析时间（死体积）	2.49 min

📚 科学参考文献（芝加哥作者-日期格式）

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

REST: /wp-json/molgod/v1/hplc/column/111-27-3

🧪 流动相——相容性矩阵互溶

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

检测器: UV — 与两种溶剂均兼容.

📚 科学参考文献（芝加哥作者-日期格式）

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

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

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 111-27-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

6.2 min

Range: 4.34 – 8.06

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 4.894 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

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.

1. 流动相选择溶剂、纯度、购物清单

化学家的真实问题

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

我们的解决方案

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

样品数量：

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

交互式计算器

样品数量：

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

理解流动相化学

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 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.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 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/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

常见问题

Dla hexan-1-ol (logP=2) — ACN czy MeOH? +

Dla logP=2 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=102.17, CAS 111-27-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN vs MeOH — which to choose? +

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

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

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

Can I use distilled water instead of HPLC grade? +

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

2. 梯度优化 Timeline, slope, retention control

Gradient Problem From The Lab

MS/MS for trace impurities

You need an LOQ of 0.01%. UV cannot manage it. Triple quad — which MRM transitions to choose without an impurity standard?

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 end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

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 k_w − 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

Jakie Rt przewidywane dla hexan-1-ol na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla hexan-1-ol (logP=2) → szacunkowe Rt=6.20 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

How to set the starting %B in the gradient? +

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

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

3. 色谱柱选择 C18, particle size, dimensions

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

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

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

Dla MW=102.17 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=102.17 (CAS 111-27-3) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

C18 vs C8 — which one when? +

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

Co to guard column i czy warto? +

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

4. 检测设置 UV wavelength, bandwidth, response

Detection Gotcha

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?

DAD Settings

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja 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.

5. 方法验证 SST, precision, accuracy, robustness

Validation Reality Check

OOS investigation — 1 batch fail per spec

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

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% 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 (R_s) &geq; 2.0
Tailing factor (T_f) &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

Co to system suitability test (SST)? +

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

Source: USP Online

What if Rs=1.9 (fail)? +

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

Spec limits for hexan-1-ol — how to establish them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla hexan-1-ol (CAS 111-27-3) 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

6. 样品制备 Dilution, filtration, storage

Prep Mistakes That Ruined The Run

48 godzin stracone na niewidoczne piki

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

Lesson learned (Anna K., studentka 2. rok, PW, 2024-11-15):
ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Sample Prep Protocol

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

7. 下载和资源 PDF method, SOP template, validation protocols

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

事后分析 — 真实失败案例经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

10 columns in 2 months — wrong filter

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

发生了什么：

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

💡 Lekcja:

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

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5

发生了什么：

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.

💡 Lekcja:

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.

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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 111-27-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.