Was ist Dimethylformamide?

Dimethylformamide (CAS 68-12-2) ist eine chemische Verbindung mit der Summenformel C3H7NO und einer Molmasse von 73.09 g/mol. Chemische Daten von PubChem (National Institutes of Health, USA).

Was ist die CAS-Nummer von Dimethylformamide?

Die CAS-Nummer (Chemical Abstracts Service) für Dimethylformamide ist 68-12-2.

Was ist die chemische Formel von Dimethylformamide?

Die Summenformel von Dimethylformamide ist C3H7NO. IUPAC-Name: N,N-dimethylformamide.

Wo kann man Dimethylformamide (CAS 68-12-2) kaufen?

Dimethylformamide (CAS 68-12-2) ist erhältlich im Shop Eapearl Chemical: https://epchems.online/products/dimethylformamide/. Aktuelle Preis- und Verfügbarkeitsinformationen finden Sie auf der Produktseite.

Dimethylformamide

DMF

CAS 68-12-2 C3H7NO Other CLP Danger

EU REACH_XIVEU SVHCUK UK_SVHCMolGod-Score: Primär

📄 Sicherheitsdatenblatt herunterladen (PDF)

MolGod_SDSCARD_1

REACH 2020/878

v2 · 22.09.2026

Specification

Product Name	Dimethylformamide
Other Names	DMF
CAS No.	68-12-2
MF	C3H7NO
Molecular weight	73.09
Purity	99%
Appearance	Colorless and transparent liquid
Density	0.944 g/mL at 25 °C
Melting point	-61 °C
Boiling point	153 °C
Flashing point	136 °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

Danger

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

H360D May damage the unborn child
H332 Harmful if inhaled
H312 Harmful in contact with skin
H319 Causes serious eye irritation

European Chemicals Agency. "N,N-dimethylformamide; dimethyl formamide, Index No. 616-001-00-X." 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

Drum19 kg

IBC Drum1000 kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

Dimethylformamide (DMF, CAS 68-12-2) is a high-purity polar aprotic solvent with excellent chemical stability, high boiling point, and strong solvency. It is a colorless transparent liquid at room temperature with a slight amine-like odor.With molecular formula C₃H₇NO and molecular weight 73.09, it exhibits excellent compatibility with water and most organic solvents. Our DMF is mainly supplied as industrial or electronic grade with strict quality control, low moisture and impurity content, and stable performance.
It is widely used in chemical synthesis, synthetic leather production, pharmaceuticals, and electronic materials. As an important solvent in various industries, it ensures efficient processing and stable performance in different applications.

Dimethylformamide (DMF) Multi-functional Solution | Covers chemical synthesis, synthetic leather and pharmaceutical intermediates | Stable supply & reliable quality

Product Description

Dimethylformamide (DMF, CAS 68-12-2) is an important high-purity organic solvent widely used in chemical, pharmaceutical, and synthetic material industries.

It has excellent solvency, good chemical stability, and a high boiling point, making it a highly effective solvent for a wide range of organic and inorganic substances.

It appears as a colorless transparent liquid at room temperature with a slight amine-like odor. Our DMF is produced as industrial or electronic grade with purity over 99%, strict control of moisture, acidity, and other impurities, ensuring stable and consistent quality for industrial use.

DMF is mainly used in chemical synthesis, usually as a reaction solvent or medium to improve reaction efficiency and product yield. It is also widely applied in synthetic leather (PU/PVC), pharmaceuticals, and electronic materials processing.

In addition, DMF is used in polymer manufacturing, agrochemicals, and coatings due to its strong dissolving ability and compatibility with various substances. In usage, DMF should be handled under dry and sealed conditions to prevent moisture absorption and contamination.

It is widely applied in synthetic materials, pharmaceuticals, and fine chemicals industries. With high efficiency and stable performance, DMF has become an indispensable basic material in modern chemical industries.

Dimethylformamide (DMF) Multi-functional Solution | Covers chemical synthesis, synthetic leather and pharmaceutical intermediates | Stable supply & reliable quality orage systems. With high safety and stable performance, EC has become an indispensable basic material in modern energy and chemical industries.

Dimethylformamide (DMF) Multi-functional Solution | Covers chemical synthesis, synthetic leather and pharmaceutical intermediates | Stable supply & reliable quality

Delivery&Payment method

Dimethylformamide (DMF) Multi-functional Solution | Covers chemical synthesis, synthetic leather and pharmaceutical intermediates | Stable supply & reliable quality

Frequently asked

In what packaging is Dimethylformamide shipped?

Standard formats are Drum (19 kg), IBC Drum (1000 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Dimethylformamide?

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%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Dimethylformamide

DMF, DMSO and NMP compared for organic synthesis

Three dipolar aprotic solvents that look interchangeable on paper and fail in entirely different ways in a real…

Article

N-Methylformamide: polar solvent, not a green one

NMF carries a harmonised reproductive toxicity classification. What it is genuinely good at, and why it is no…

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🧬 3D-Molekül-Visualisierer

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

📊 Physikochemische Daten — CAS 68-12-2MolGod_PROPHUB_MAIN

📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C₃H₇NO

MW: 73.09 g/mol

CAS: 68-12-2

Aussehen: Farblose bis sehr schwach gelbe Flüssigkeit

Geruch: Fischiger Geruch

Detaillierte Eigenschaften

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

Eigenschaft	Wert	Einheit	Bedingungen	Quelle
Viskosität (η)	0.802 cP at 25 °C^[1]^[2]			Hazardous Substances Data Bank (HSDB) ↗
Brechungsindex (n_D)	1.4305		20 °C, D-line	Reid, Prausnitz, Poling 4th ed. (1987)

🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: CN(C)C=O

InChI: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

InChIKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N

Datenquellen: Hazardous Substances Data Bank (HSDB), Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (2 Quellen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Viskosität (η)
NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viskosität (η)

Eigenschaft	Wert	Einheit	Bedingungen	Quelle
Schmelzpunkt	-60.4 ^[1]^[2]	°C	1 atm	Reid, Prausnitz, Poling 4th ed. (1987)
Siedepunkt	153 ^[1]^[2]	°C	760 mmHg	Reid, Prausnitz, Poling 4th ed. (1987)
Wasserlöslichkeit	miscible	—	qualitative description (no numerical value)	Reid, Prausnitz, Poling 4th ed. (1987)
Dichte (ρ)	0.9445 ^[2]	g/cm³	20°C	Reid, Prausnitz, Poling 4th ed. (1987)
Brechungsindex (n_D)	1.4305	—	20°C, sodium D	Reid, Prausnitz, Poling 4th ed. (1987)
Viskosität (η)	0.794	cP	25°C	Reid, Prausnitz, Poling 4th ed. (1987)
Dampfdruck	3.7	mmHg	25°C	Reid, Prausnitz, Poling 4th ed. (1987)
Flammpunkt	58 ^[2]	°C	closed cup	No primary source
Zündtemperatur	445 ^[2]	°C	in air	No primary source
logP (Octanol/Wasser)	-1.01	—		No primary source
logD (pH 7)	-1.01	—	pH 7	Reid, Prausnitz, Poling 4th ed. (1987)
Dielektrizitätskonstante (ε)	36.7	—		Reid, Prausnitz, Poling 4th ed. (1987)
Oberflächenspannung	36.76	mN/m		Reid, Prausnitz, Poling 4th ed. (1987)
Spezifische Wärme (cp)	2	J/(g·K)		Reid, Prausnitz, Poling 4th ed. (1987)
Wärmeleitfähigkeit (k)	0.184	W/(m·K)		Reid, Prausnitz, Poling 4th ed. (1987)
Dipolmoment (μ)	3.82	D		Reid, Prausnitz, Poling 4th ed. (1987)
ΔH Verdampfung	47.5	kJ/mol		Reid, Prausnitz, Poling 4th ed. (1987)
ΔH Schmelzen	7.9	kJ/mol	at mp	Reid, Prausnitz, Poling 4th ed. (1987)
Kritische Temperatur (Tc)	376.9	°C	critical point	Reid, Prausnitz, Poling 4th ed. (1987)
Kritischer Druck (Pc)	44	bar	critical point	Reid, Prausnitz, Poling 4th ed. (1987)
Azentrischer Faktor (ω)	0.376	—	Pitzer	Reid, Prausnitz, Poling 4th ed. (1987)
Ethanol-Löslichkeit	miscible	—	qualitative description (no numerical value)	Reid, Prausnitz, Poling 4th ed. (1987)

Chemische Übersicht: DimethylformamideMolGod_OVERVIEW_1

Summenformel	C₃H₇NO^[1]
Molekulargewicht	73.09 g/mol^[1]
Schmelzpunkt	-60.4 °C^[1]^[2]
Siedepunkt	153 °C (760 mmHg)^[1]^[2]
Dichte	0.9445 g/cm³^[1]
LogP (Lipophilie)	-1.01^[1]
IUPAC-Name	N,N-dimethylformamide^[1]
SMILES	`CN(C)C=O`^[1]
InChIKey	`ZMXDDKWLCZADIW-UHFFFAOYSA-N`^[1]

Synonyme: N,N-DIMETHYLFORMAMIDE · Dimethylformamide · 68-12-2 · Dimethyl formamide · N-Formyldimethylamine

Datenquellen: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (2 Quellen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Summenformel · Molekulargewicht · Schmelzpunkt · Siedepunkt · Dichte · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Schmelzpunkt · Siedepunkt

WISSENSCHAFTLICHE FORSCHUNG

[1]Europe PMC2026

Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration.

et al.. (2026). "Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration.". https://doi.org/10.1038/s41467-026-71637-

[2]Europe PMC2026

Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.

et al.. (2026). "Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.". https://doi.org/10.3390/microorganisms14061172

[3]Europe PMC2026

Bioaugmentation stabilizes high-loading anaerobic N,N-dimethylformamide removal: process stability and microbial ecological responses.

et al.. (2026). "Bioaugmentation stabilizes high-loading anaerobic N,N-dimethylformamide removal: process stability and microbial ecological responses.". https://doi.org/10.1016/j.biortech.2026.135890

[4]Europe PMC2026

Nitrogen metabolism and microbial responses in anammox under dual stress of N,N-dimethylformamide.

et al.. (2026). "Nitrogen metabolism and microbial responses in anammox under dual stress of N,N-dimethylformamide.". https://doi.org/10.1016/j.jhazmat.2026.143019

[5]Europe PMC2026

Recent Progress of N,N-Dimethylformamide (DMF) as Versatile Synthons in Organic Synthesis.

et al.. (2026). "Recent Progress of N,N-Dimethylformamide (DMF) as Versatile Synthons in Organic Synthesis.". https://doi.org/10.1007/s41061-026-00543-1

[6]Europe PMC2026

Asymmetric Dual Sites Enable Spatially Resolved Biradical-Mediated C-N Coupling for N,N-Dimethylformamide Photoelectrosynthesis.

et al.. (2026). "Asymmetric Dual Sites Enable Spatially Resolved Biradical-Mediated C-N Coupling for N,N-Dimethylformamide Photoelectrosynthesis.". https://doi.org/10.1002/anie.9125401

[7]Europe PMC2026

Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide-water system revealed by 2D correlation Raman spectroscopy.

et al.. (2026). "Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide-water system revealed by 2D correlation Raman spectroscopy.". https://doi.org/10.1063/5.0325724

[8]Europe PMC2026

Pseudochrobactrum albidum sp. nov., a N,N-dimethylformamide-Degrading Bacterium Isolated from Activated Sludge of a Wastewater Treatment Plant.

et al.. (2026). "Pseudochrobactrum albidum sp. nov., a N,N-dimethylformamide-Degrading Bacterium Isolated from Activated Sludge of a Wastewater Treatment Plant.". https://doi.org/10.1007/s00284-026-04

📚 Wissenschaftliche Referenzen (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:Europe PMC (12) · db:arxiv (5) · db:pubmed (1) · db:crossref (1)

db:Europe PMC et al.. (2026). "Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration.". https://doi.org/10.1038/s41467-026-71637-z →
db:Europe PMC et al.. (2026). "Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.". https://doi.org/10.3390/microorganisms14061172 →
db:Europe PMC et al.. (2026). "Bioaugmentation stabilizes high-loading anaerobic N,N-dimethylformamide removal: process stability and microbial ecological responses.". https://doi.org/10.1016/j.biortech.2026.135890 →
db:Europe PMC et al.. (2026). "Nitrogen metabolism and microbial responses in anammox under dual stress of N,N-dimethylformamide.". https://doi.org/10.1016/j.jhazmat.2026.143019 →
db:Europe PMC et al.. (2026). "Recent Progress of N,N-Dimethylformamide (DMF) as Versatile Synthons in Organic Synthesis.". https://doi.org/10.1007/s41061-026-00543-1 →
db:Europe PMC et al.. (2026). "Asymmetric Dual Sites Enable Spatially Resolved Biradical-Mediated C-N Coupling for N,N-Dimethylformamide Photoelectrosynthesis.". https://doi.org/10.1002/anie.9125401 →
db:Europe PMC et al.. (2026). "Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide-water system revealed by 2D correlation Raman spectroscopy.". https://doi.org/10.1063/5.0325724 →
db:Europe PMC et al.. (2026). "Regulating the Adsorption Configuration of Intermediates to Construct C─N Bonds From CO2 for High-Efficiency N,N-Dimethylformamide Electrosynthesis.". https://doi.org/10.1002/anie.4379815 →
db:Europe PMC (2025). "Solvation Structure and Dynamics of the Thiocyanate Anion in mixed N,N-Dimethylformamide-Water Solvents: A Molecular Dynamics Approach.". https://doi.org/10.1002/cphc.202400732 →
db:Europe PMC et al.. (2025). "Life Cycle Assessment of Solvothermal Zeolitic Imidazolate Framework-8 Synthesis: Is the Substitution of N,N-Dimethylformamide with Glycerol Carbonate Environmentally Sustainable?". https://doi.org/10.1002/cssc.202502019 →
db:Europe PMC et al.. (2024). "The potential health risks of N,N-dimethylformamide: An updated review.". https://doi.org/10.1002/jat.4590 →
db:arxiv Fernando Hevia, Karine Ballerat-Busserolles, Yohann Coulier et al.. (2024). "Thermodynamics of amide+amine mixtures. 5. Excess molar enthalpies of N,N-dimethylformamide or N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine systems. ERAS results". arXiv (2409.17925v1). https://doi.org/10.1016/j.fluid.2019.112283 →
db:arxiv Fernando Hevia, Juan Antonio González, Ana Cobos et al.. (2024). "Thermodynamics of amide+amine mixtures. 4. Relative permittivities of N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine and of N,N-dimethylformamide+aniline mixtures". arXiv (2409.16156v1). https://doi.org/10.1016/j.jct.2017.11.011 →
db:arxiv Fernando Hevia, Juan Antonio González, Isaías García de la Fuente et al.. (2024). "Thermodynamics of amide + amine mixtures. 3. Relative permittivities of N,N-dimethylformamide + N-propylpropan-1-amine, + N-butylbutan-1-amine, + butan-1-amine, or + hexan-1-amine systems at several temperatures". arXiv (2409.15208v1). https://doi.org/10.1016/j.molliq.2017.05.025 →
db:arxiv Fernando Hevia, Ana Cobos, Juan Antonio González et al.. (2024). "Thermodynamics of Amide + Amine Mixtures. 1. Volumetric, Speed of Sound, and Refractive Index Data for N,N-Dimethylformamide +N-Propylpropan-1-amine, +N-Butylbutan-1-amine, +Butan-1-amine, or +Hexan-1-amine Systems at Several Temperatures". arXiv (2409.07472v1). https://doi.org/10.1021/acs.jced.5b00802 →
db:arxiv Ana Cobos, Fernando Hevia, Juan Antonio González et al.. (2024). "Thermodynamics of amide + ketone mixtures. 1. Volumetric, speed of sound and refractive index data for N,N-dimethylformamide + 2-alkanone systems at several temperatures". arXiv (2408.15644v1). https://doi.org/10.1016/j.jct.2016.02.016 →
db:pubmed Wei ZH, Salami OO, Koya J et al.. (2022). "N,N-Dimethylformamide Delays LPS-Induced Preterm Birth in a Murine Model by Suppressing the Inflammatory Response.". Reproductive sciences (Thousand Oaks, Calif.). https://doi.org/10.1007/s43032-022-00924-z →
db:crossref R. Muñoz, J.B. Montón, M.C. Burguet et al.. (2005). "Phase equilibria in the systems isobutyl alcohol+N,N-dimethylformamide, isobutyl acetate+N,N-dimethylformamide and isobutyl alcohol+isobutyl acetate+N,N-dimethylformamide at 101.3kPa". Fluid Phase Equilibria. https://doi.org/10.1016/j.fluid.2005.03.014 →

Regulatorischer Status der Substanz

Verzeichnisse: EU/REACH_XIV, EU/SVHC, UK/UK_SVHC. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.

🧮 Stöchiometrie-RechnerMolGod_STOICH_1

🧪 Chemische DatenMolGod_CHEMDATA_1

CAS-Nummer: 68-12-2
Summenformel: C3H7NO
Molmasse: 73.09 g/mol
IUPAC-Name (EN): N,N-dimethylformamide
SMILES: CN(C)C=O
InChIKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N

📚 Literatura naukowa (19 Artikel)MolGod_LITSCI_1

🔒

The potential health risks of N,N-dimethylformamide: An updated review. 18 citations

et al. · (2024)

DOI ↗PubMed ↗

🔓

Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration. 1 citations

et al. · (2026)

DOI ↗PubMed ↗PDF ↗

🔓

Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.

et al. · (2026)

DOI ↗PubMed ↗PDF ↗

🔓

Thermodynamics of amide+amine mixtures. 5. Excess molar enthalpies of N,N-dimethylformamide or N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine systems. ERAS results

Fernando Hevia, Karine Ballerat-Busserolles, Yohann Coulier et al. · (2024) · arXiv (2409.17925v1)

DOI ↗PDF ↗

🔓

Thermodynamics of amide+amine mixtures. 4. Relative permittivities of N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine and of N,N-dimethylformamide+aniline mixtures

Fernando Hevia, Juan Antonio González, Ana Cobos et al. · (2024) · arXiv (2409.16156v1)

DOI ↗PDF ↗

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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: 152.9
Temp. topnienia: -60.5
Density: 0.95

Source: PubChem, NIST WebBook. Last updated: 2026-09-21

🔍 Externe IdentifikatorenMolGod_EXTID_1

15 von 16 ID-Systemen94%

Datenbank	Identifikator	Aktionen
CAS Registry Number	68-12-2	Öffnen →
PubChem CID	6228^[1]	Öffnen →
InChIKey	ZMXDDKWLCZADIW-UHFFFAOYSA-N^[1]	Öffnen →
InChI	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3^[1]
SMILES	CN(C)C=O^[1]
EC Number	200-679-5^[2]	Öffnen →
ChEMBL	CHEMBL268291^[3]	Öffnen →
DrugBank	DB01844	Öffnen →
KEGG Compound	C03134	Öffnen →
HMDB	HMDB0001888	Öffnen →
ChemSpider	5993^[4]	Öffnen →
MeSH UID (NLM)	D004126	Öffnen →
UNII (FDA)	8696NH0Y2X	Öffnen →
NSC Number (NCI)	5356	Öffnen →
WikiData QID	Q409298	Öffnen →

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

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (4 Quellen)

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

📡 Spektroskopie — CAS 68-12-2MolGod_SPECHUB_MAIN

📊 Spektren (NMR, IR, MS, UV-Vis) (1)

Verfügbare Spektrentypen: IR

IR-Spektrum (KBr, 4000-400 cm⁻¹)

440 Datenpunkte · Quelle: NIST WebBook · NIST ↗ · 📥 JCAMP-DX

🎓 Leitfaden zur Spektreninterpretation (für Studierende)

Wie man ein IR-Spektrum liest

3200-3600 cm⁻¹ — O-H-Streckschwingung (breiter Peak = Wasserstoffbrücke)
2850-3000 cm⁻¹ — C-H-Streckschwingung (sp³)
1650-1750 cm⁻¹ — C=O-Streckschwingung (Ketone, Aldehyde, Ester)
1400-1600 cm⁻¹ — Schwingungen des aromatischen Rings
1000-1300 cm⁻¹ — C-O-Streckschwingung (Ether, Alkohole)
Keine Absorption = keine funktionelle Gruppe → mit einer Referenz vergleichen

Quellen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (7 Quellen)

National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗

δ (ppm)	Multiplizität	Integration	J (Hz)	Zuordnung
8.02	s	1	—	CHO
3.01	s	3	—	N-CH3 (trans)
2.96	s	3	—	N-CH3 (cis)

δ (ppm)	Multiplizität	Integration	J (Hz)	Zuordnung
162.60	s	—	—	CHO (C=O)
36.20	s	—	—	N-CH3 (trans)
31.50	s	—	—	N-CH3 (cis)

Strukturelle EigenschaftenMolGod_STRUCT3D_1

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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1

What is 68-12-2?

68-12-2 (CAS 68-12-2) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

Hilfreich?

What is the CAS number of 68-12-2?

The CAS number for 68-12-2 is 68-12-2. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

Hilfreich?

How should 68-12-2 be stored?

68-12-2 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.

Hilfreich?

➕ Frage vorschlagen

Strukturdateien herunterladenMolGod_STRDL_1

Molekülstrukturdateien aus der PubChem-Datenbank (NIH). Kompatibel mit Avogadro, PyMOL, Jmol und ChemDraw.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 Weitere Formate (PubChem)

Quelle: PubChem, National Library of Medicine (NIH). CID: 6228

🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

Geben Sie die Konzentration Dimethylformamide in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 73.09 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)

Umrechnung	Formel	Genauigkeit	Quelle
% (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)

📚 Bibliographie (8 autoritative Quellen)

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

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① Konzentration auswählen

② Zielvolumen

③ Lösungsmittel

Berechnungen nach: IUPAC Gold Book ↗, Merck ↗

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🛡️ Sicherheit — CAS 68-12-2MolGod_SAFEHUB_MAIN

Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

GHS/CLP-Einstufung — Verordnung (EG) Nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gefahr (Danger)

GHS07 Reizend / gesundheitsschädlich

GHS08 Gesundheitsgefahr

🚨 Gefahrenhinweise (H)

H360D — Kann das Kind im Mutterleib schädigen.
H332 — Gesundheitsschädlich bei Einatmen.
H312 — Gesundheitsschädlich bei Hautkontakt.
H319 — Verursacht schwere Augenreizung.

🛡 Sicherheitshinweise (P)

P203 — Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.
P264 — Nach Gebrauch gründlich waschen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 616-001-00-X.

Referenz (Chicago): European Chemicals Agency. "N,N-dimethylformamide; dimethyl formamide, Index No. 616-001-00-X." 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.

⚠ IARC — Gruppe 2A: wahrscheinlich krebserzeugend für den Menschen. (Unabhängige Bewertung der Karzinogenitätsnachweise durch IARC/WHO — ergänzt die obige CLP-Einstufung.)

Referenz (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 68-12-2. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

Einstufung aus der lokalen MOL-GOD-Liste (Snapshot) — nicht gegen die aktuelle IARC-Liste verifiziert. Überprüfen

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 68-12-2 · 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, Vorschriften
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

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Messergebnisse:

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.

📐 Statistische Formeln

x̄ = Σxᵢ / n — arithmetisches Mittel
s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
s = √s² — Standardabweichung
RSD% = (s / x̄) × 100% — relative Standardabweichung
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs-Test
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

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Pharmakologischer Status

Prekliniczny

Phase I

Phase II

Phase III

Zugelassen

Präklinisch — keine Daten aus Studien am Menschen.

ChEMBL CHEMBL268291 ↗

🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 2265

UN-Nummer

UN 2265

UN-Nummer gemäß angegebener Quelle. Transportklasse und Verpackungsgruppe vor dem Versand in ADR Tabelle A / UN-Modellvorschriften prüfen.

Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

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Verpackungsgruppe:
Versandbezeichnung:

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

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Planen Sie Ihr gesamtes Laborprojekt: Fügen Sie Experimente mit Reagenzien, Wiederholungen und Dauer hinzu. Sie erhalten ein Gantt-Diagramm, eine Einkaufsliste (mit Links zum Shop!), ein Budget mit 10% Reserve und eine GHS-Risikomatrix.

🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1

Molekül

Dimethylformamide

Formel

C3H7NO

logP (XLogP3)

-1.00

Masse (g/mol)

73.09

Polarität

Hydrophil (polar)

⚠️ HSP-Schätzung (Literatur / Group Contribution). Richtwerte — ersetzen keine experimentellen Untersuchungen.

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..

Lösungsmittel	Compat.	Ra	GC-MS	HPLC	Anwendungen	Referenzen
Water (H₂O)	miscible	31.3	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	~ Mittel	10.0	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	− Schwach	12.0	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	+ Gut	6.6	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	+ Gut	7.9	✗ 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	+ Gut	3.5	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	~ Mittel	8.7	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	~ Mittel	9.2	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	− Schwach	12.0	✓ 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	− Schwach	18.4	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	− Schwach	15.5	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Quellen: PubChem (NIH) · Hansen Solubility Database

📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

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

Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):

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-Triplett (dD, dP, dH) + Ra-Formel.
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 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
PubChem Compound Database — CAS 68-12-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

🌐 Hansen Solubility Sphere (3D)

Je näher am Molekül (rote Kugel), desto besser das Lösungsmittel. · Erweitert: Beschriftungen + Gitter + Achsen + Pulsation.

Ihr Molekül

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

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..

📚 Data sources HSP + Ra

et al.. (2026). "Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration.". https://doi.org/10.1038/s41467-026-71637-z [DOI ↗]
et al.. (2026). "Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.". https://doi.org/10.3390/microorganisms14061172 [DOI ↗]
et al.. (2026). "Bioaugmentation stabilizes high-loading anaerobic N,N-dimethylformamide removal: process stability and microbial ecological responses.". https://doi.org/10.1016/j.biortech.2026.135890 [DOI ↗]
et al.. (2026). "Nitrogen metabolism and microbial responses in anammox under dual stress of N,N-dimethylformamide.". https://doi.org/10.1016/j.jhazmat.2026.143019 [DOI ↗]
et al.. (2026). "Recent Progress of N,N-Dimethylformamide (DMF) as Versatile Synthons in Organic Synthesis.". https://doi.org/10.1007/s41061-026-00543-1 [DOI ↗]
et al.. (2026). "Asymmetric Dual Sites Enable Spatially Resolved Biradical-Mediated C-N Coupling for N,N-Dimethylformamide Photoelectrosynthesis.". https://doi.org/10.1002/anie.9125401 [DOI ↗]
et al.. (2026). "Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide-water system revealed by 2D correlation Raman spectroscopy.". https://doi.org/10.1063/5.0325724 [DOI ↗]
et al.. (2026). "Regulating the Adsorption Configuration of Intermediates to Construct C─N Bonds From CO2 for High-Efficiency N,N-Dimethylformamide Electrosynthesis.". https://doi.org/10.1002/anie.4379815 [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

Methode: Group Contribution (GC) — schnelle Schätzung von δD/δP/δH aus logP, wenn keine experimentellen Daten vorliegen. Genauigkeit ±2 MPa^½. Für höhere Präzision → HSPiP-Software.

Hansen Solubility Parameters:

δD: 17.4 MPa^0.5

δP: 13.7 MPa^0.5

δH: 11.3 MPa^0.5

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1

Gesundheit: 2/4

Entflammbarkeit: 0/4

Reaktivität: 0/4

Gemäß NFPA 704 / berechnet aus H-Sätzen

Prüfen Sie, ob Dimethylformamide mit einem anderen Reagenz verträglich ist

📦 Lagerverträglichkeitsmatrix

	Acids	Regeln	Oxidationsmittel	Entzündbar	Giftig	Gazy
Acids	✓	✗	✗	✗	⚠	✗
Regeln	✗	✓	⚠	⚠	⚠	⚠
Oxidationsmittel	✗	⚠	✓	✗	⚠	✗
Entzündbar	✗	⚠	✗	✓	⚠	✗
Giftig	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ Gemeinsame Lagerung möglich · ⚠ Vorsicht · ✗ NICHT zusammen lagern · OSHA Chemical Segregation ↗

Verträglichkeitsdaten aus: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laborrechner (8) MolGod_LABCALC_1

ppm → mg/L

Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken 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 ↗

📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Zielkonzentration

Volumen (mL)

Initialen

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1

Konzentration

Herstellungsdatum

Initialen

Deskryptory Lipinskiego (struktura)

ADMET-Vorhersagen werden geladen…

🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

Geben Sie ein, was Sie zubereiten möchten — ich erstelle eine SOP

Beispiele unten — zum Einfügen anklicken:

Fertige Rezepte:

📚 Überblick über die wissenschaftliche Literatur — CAS 68-12-2MolGod_LITHUB_MAIN

⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 18 Publikationen

🏆 CAS 68-12-2 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.

#1

Redox-mediated domino electrosynthesis of N,N-dimethylformamide with industrial-relevant productivity and modularized cathodic integration.

et al. (2026) · Nature Communications

Warum es wichtig ist: Aktuell (2026) · open access

SCORE 9.55 Mechanismus Citations: 1 Open Access DOI ↗ PubMed ↗
#2

Life Cycle Assessment of Solvothermal Zeolitic Imidazolate Framework-8 Synthesis: Is the Substitution of N,N-Dimethylformamide with Glycerol Carbonate Environmentally Sustainable?

et al. (2025) · ChemSusChem

Warum es wichtig ist: Aktuell (2025) · open access

SCORE 9.28 Mechanismus Citations: 2 Open Access DOI ↗ PubMed ↗
#3

Solvation Structure and Dynamics of the Thiocyanate Anion in mixed N,N-Dimethylformamide-Water Solvents: A Molecular Dynamics Approach.

Ioannis Skarmoutsos; Ilias G. Karvounis (2025) · ChemPhysChem

Warum es wichtig ist: Aktuell (2025) · open access

SCORE 8.86 Mechanismus Citations: 3 Open Access DOI ↗ PubMed ↗
#4

The potential health risks of N,N-dimethylformamide: An updated review.

et al. (2024) · Journal of Applied Toxicology

Warum es wichtig ist: Aktuell (2024)

SCORE 8.64 Industrie Citations: 18 DOI ↗ PubMed ↗
#5

Microbial Responses and Metabolic Mechanisms During Anaerobic Degradation of N,N-Dimethylformamide by Co-Cultured Sludge.

et al. (2026) · Microorganisms

Warum es wichtig ist: Aktuell (2026) · open access

SCORE 7.05 Mechanismus Open Access DOI ↗ PubMed ↗
#6

Regulating the Adsorption Configuration of Intermediates to Construct C─N Bonds From CO<sub>2</sub> for High-Efficiency N,N-Dimethylformamide Electrosynthesis.

et al. (2026) · Angewandte Chemie International Edition

Warum es wichtig ist: Aktuell (2026) · open access

SCORE 7.05 Mechanismus Open Access DOI ↗ PubMed ↗
#7

Recent Progress of N,N-Dimethylformamide (DMF) as Versatile Synthons in Organic Synthesis.

et al. (2026) · Topics in Current Chemistry

Warum es wichtig ist: Aktuell (2026)

SCORE 6.4 Mechanismus DOI ↗ PubMed ↗
#8

Asymmetric Dual Sites Enable Spatially Resolved Biradical-Mediated C-N Coupling for N,N-Dimethylformamide Photoelectrosynthesis.

et al. (2026) · Angewandte Chemie International Edition

Warum es wichtig ist: Aktuell (2026)

SCORE 6.4 Mechanismus DOI ↗ PubMed ↗
#9

Thermodynamics of amide+amine mixtures. 5. Excess molar enthalpies of N,N-dimethylformamide or N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine systems. ERAS results

Fernando Hevia, Karine Ballerat-Busserolles, Yohann Coulier et al. (2024) · arXiv (2409.17925v1)

Warum es wichtig ist: Aktuell (2024) · open access

SCORE 6.25 Mechanismus Open Access DOI ↗
#10

Thermodynamics of amide+amine mixtures. 4. Relative permittivities of N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine and of N,N-dimethylformamide+aniline mixtures

Fernando Hevia, Juan Antonio González, Ana Cobos et al. (2024) · arXiv (2409.16156v1)

Warum es wichtig ist: Aktuell (2024) · open access

SCORE 6.25 Mechanismus Open Access DOI ↗
#11

Thermodynamics of amide + amine mixtures. 3. Relative permittivities of N,N-dimethylformamide + N-propylpropan-1-amine, + N-butylbutan-1-amine, + butan-1-amine, or + hexan-1-amine systems at several temperatures

Fernando Hevia, Juan Antonio González, Isaías García de la Fuente et al. (2024) · arXiv (2409.15208v1)

Warum es wichtig ist: Aktuell (2024) · open access

SCORE 6.25 Mechanismus Open Access DOI ↗
#12

Thermodynamics of Amide + Amine Mixtures. 1. Volumetric, Speed of Sound, and Refractive Index Data for N,N-Dimethylformamide +N-Propylpropan-1-amine, +N-Butylbutan-1-amine, +Butan-1-amine, or +Hexan-1-amine Systems at Several Temperatures

Fernando Hevia, Ana Cobos, Juan Antonio González et al. (2024) · arXiv (2409.07472v1)

Warum es wichtig ist: Aktuell (2024) · open access

SCORE 6.25 Mechanismus Open Access DOI ↗
#13

Thermodynamics of amide + ketone mixtures. 1. Volumetric, speed of sound and refractive index data for N,N-dimethylformamide + 2-alkanone systems at several temperatures

Ana Cobos, Fernando Hevia, Juan Antonio González et al. (2024) · arXiv (2408.15644v1)

Warum es wichtig ist: Aktuell (2024) · open access

SCORE 6.25 Mechanismus Open Access DOI ↗
#14

N,N-Dimethylformamide Delays LPS-Induced Preterm Birth in a Murine Model by Suppressing the Inflammatory Response.

Wei ZH, Salami OO, Koya J et al. (2022) · Reproductive sciences (Thousand Oaks, Calif.)

Warum es wichtig ist: Open access

SCORE 5.85 Mechanismus Open Access DOI ↗ PubMed ↗
#15

Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide-water system revealed by 2D correlation Raman spectroscopy.

et al. (2026) · The Journal of Chemical Physics

Warum es wichtig ist: Aktuell (2026)

SCORE 5.6 Mechanismus DOI ↗ PubMed ↗
#16

Cyrene™ as a green alternative to N,N'-dimethylformamide (DMF) in the synthesis of MLCT-emissive ruthenium(II) polypyridyl complexes for biological applications.

James SD; Elgar CE; Chen D et al. (2024) · Dalton transactions (Cambridge, England : 2003)

Warum es wichtig ist: Pflichtzitat (Kanon) · aktuell (2024)

SCORE 4.8 Industrie MUST-CITE DOI ↗
#17

Chalcocite-catalyzed Fenton coupling with biodegradation for N,N-dimethylformamide treatment: insights into mechanism and cost-effectiveness

et al. (2025)

Warum es wichtig ist: Aktuell (2025)

SCORE 4.8 Mechanismus
#18

Phase equilibria in the systems isobutyl alcohol+N,N-dimethylformamide, isobutyl acetate+N,N-dimethylformamide and isobutyl alcohol+isobutyl acetate+N,N-dimethylformamide at 101.3kPa

R. Muñoz, J.B. Montón, M.C. Burguet et al. (2005) · Fluid Phase Equilibria

Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).

SCORE 4.03 Mechanismus Citations: 21 DOI ↗

Tag	TF	DF	IDF	Score
-amine	32	4	2.281	72.99
n-propylpropan- -amine	8	4	2.281	25.546
n-butylbutan- -amine	8	4	2.281	25.546
butan- -amine	8	4	2.281	25.546
-amine hexan-	8	4	2.281	25.546
hexan- -amine	8	4	2.281	25.546
-amine n-butylbutan-	7	4	2.281	22.353
-amine butan-	7	4	2.281	22.353
mixtures	9	5	2.099	18.888
relative permittivities	4	2	2.792	15.634

🔬 HPLC — Methoden und Parameter — CAS 68-12-2MolGod_HPLCHUB_MAIN

📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

Säule: C18
Puffer: phosphate
Fluss: 1 mL/min
logP: -1 (PubChem XLogP3)
Rampe: 5% → 95% B, 10 min
Gesamtanalysenzeit: 23 min

t (min)	%A	%B	flow (mL/min)	Kommentar
0	95	5	1	Start (Gleichgewicht)
2	95	5	1	Ende der Anfangshaltezeit
12	5	95	1	Ende der LSS-Rampe
17	5	95	1	Säulenspülung
18	95	5	1	Rückkehr zu init
23	95	5	1	Reäquilibrierung

📚 Wissenschaftliche Referenzen (Chicago Author-Date)

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/68-12-2

📐 Säulenabmessungen — van-Deemter-Rechner N=12,466

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

Abmessungen	150 × 4.6 mm, 5 µm
Theoretische Böden (N)	12,466
N bei u_opt	12,500
HETP (aktuell)	12.032 µm
Min. HETP	12 µm
Lineare Geschwindigkeit (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
Gegendruck (ΔP)	42.1 bar
Analysenzeit (Totvolumen)	2.49 min

📚 Wissenschaftliche Referenzen (Chicago Author-Date)

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/68-12-2

🧪 Mobile Phase — Kompatibilitätsmatrix MISCHBAR

Komponente	Name	UV-Cutoff (nm)	P'	Detektoren
Lösm.	Acetonitrile (MeCN)	190	5.8	UV, MS, ELSD, RID, FLD
Lösm.	Water	190	10.2	UV, MS, ELSD, RID, FLD
Puffer	Phosphate (KH2PO4 / K2HPO4)	195	pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5	MS ✗

Detector: UV — mit beiden Lösungsmitteln kompatibel.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)

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=...

Parameter	Wert	Einheit	ICH-Q2-Kriterium	Status
Linearität (R²)	keine Daten	unitless	R² ≥ 0.999 (≥0.99 für bioanalytische)	—
LOD (S/N = 3:1)	keine Daten	ng/mL	S/N ≥ 3:1 (niedrigste nachweisbare Konzentration)	—
LOQ (S/N = 10:1)	keine Daten	ng/mL	S/N ≥ 10:1 (LOQ ≥ 3×LOD typischerweise)	—
Präzision (RSD intraday, n=6)	keine Daten	% RSD	RSD ≤ 2% (intraday) / ≤ 3% (interday) für den API	—
Richtigkeit (Wiederfindung, 3 Niveaus)	keine Daten	% (target 100±2%)	Recovery 98-102% (target 100%)	—
Linearitätsbereich	keine Daten	z. B. 0.1-100 ng/mL	Mind. 80-120% der Nominalkonzentration	—
Selektivität/Spezifität	keine Daten	qualitative	Keine Interferenz — Analyt-Peak vollständig aufgelöst (Rs ≥ 2.0)	—
Robustheit (Robustness)	keine Daten	RSD < 2% bei ±5% Variation	RSD < 2% bei kleinen Parametervariationen	—

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

The predicted parameters for this molecule (CAS 68-12-2) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

-1.3 min

Range: 0.5 – -1.69

confidence: medium

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

UV λ_max

220 nm

confidence: low

Amide group → 220 nm

Concentration

0.5 mg/mL

= 6.841 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. Auswahl der mobilen Phase Lösungsmittel, Reinheitsgrade, Einkaufsliste

Echtes Chemiker-Problem

Dissolving the sample — in what?

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

So lösen wir das

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

Anzahl der Proben:

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

Interaktiver Rechner

Anzahl der Proben:

Flow Rate (mL/min):

Runtime (min):

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

Deep Education

Die Chemie der mobilen Phase verstehen

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: —

Häufig gestellte Fragen

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

Dla N,N-dimethylformamide (logP=-1) — ACN czy MeOH? +

Dla logP=-1 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=73.09, CAS 68-12-2) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

2. Gradientenoptimierung Timeline, slope, retention control

Gradient Problem From The Lab

Transfer metody z HPLC na UHPLC

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

#	Time	%B start	%B 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.

Häufig gestellte Fragen

Jakie Rt przewidywane dla N,N-dimethylformamide na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla N,N-dimethylformamide (logP=-1) → szacunkowe Rt=-1.30 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

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

3. Säulenauswahl C18, particle size, dimensions

Column Choice Dilemma

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?

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

Häufig gestellte Fragen

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

Dla MW=73.09 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=73.09 (CAS 68-12-2) use a standard C18 100 Å column.

Source: Phenomenex Guide

4. Detektionseinstellungen UV wavelength, bandwidth, response

Detection Gotcha

Why does my chromatogram look like a cardiogram?

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

DAD Settings

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. Methodenvalidierung SST, precision, accuracy, robustness

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

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

Häufig gestellte Fragen

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 N,N-dimethylformamide — how to set them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla N,N-dimethylformamide (CAS 68-12-2) 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. Probenvorbereitung Dilution, filtration, storage

Prep Mistakes That Ruined The Run

Why does my chromatogram look like a cardiogram?

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

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. Downloads & Ressourcen 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

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

Echte Pannen von Chemikern — was passiert ist, was geholfen hat und was zu vermeiden ist.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5

Was ist passiert:

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

💡 Lekcja:

Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Ghost peaks w ostatnim dniu stability

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

Was ist passiert:

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.

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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 68-12-2). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.