Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
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Eapearl Chemical

Sorbitol

Sorbitol, D-Sorbitol, Glucitol

CAS 50-70-4 EC 200-061-5 C6H14O6 Alcohol
MolGod_SDSCARD_1
REACH 2020/878
v2 · 22.09.2026

Specification

Product NameSorbitol
Other NamesSorbitol, D-Sorbitol, Glucitol
CAS No.50-70-4
EINECS No.200-061-5
MFC6H14O6
Molecular weight182.17
Purity99.0% (crystalline) / 70% (liquid solution)
AppearanceWhite crystalline powder / Colorless viscous liquid
Density1.49 g/cm³ (solid) / 1.28 g/mL (70% solution, 25°C)
Melting point95–105°C (crystalline)
Boiling pointDecomposes at ~296°C
Flashing point>150°C (closed cup)

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

Packaging and shipping

Drum250 kg
IBC Drum1127 kg
ISO tank (20ft)20–24 m³
ISO tank (40ft)40–50 m³
Sorbitol
Sorbitol
Sorbitol
Sorbitol
Sorbitol

Sorbitol is a naturally derived polyol widely used in food, cosmetics, pharmaceuticals, and industrial applications, serving as a versatile basic raw material. With a sweet taste approximately 60% that of sucrose, it offers lower calories and non-cariogenic properties, making it an ideal sweetener and humectant for sugar-free foods, functional candies, and solid beverages.

In the cosmetics and personal care industry, sorbitol’s excellent moisturizing properties make it a key ingredient in toothpaste, skin care products, and cosmetics, effectively preventing product cracking while improving texture and stability. In the pharmaceutical field, it acts as a pharmaceutical excipient, commonly used as a tablet filler, oral liquid sweetener, and osmotic laxative, meeting pharmacopoeia standards with high safety.

Industrially, sorbitol is utilized in the synthesis of resins, surfactants, and antifreeze agents, playing a crucial role in chemical manufacturing. Our company provides various specifications including crystalline sorbitol and liquid sorbitol (70% content), featuring high purity, stable quality, complete compliance documents, and reliable supply chain guarantees, to meet the customized demands of food, cosmetics, pharmaceutical, and other industries.

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guaranteeSorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guaranteeSorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Product Description

Sorbitol, a naturally occurring polyol derived from glucose, is a highly versatile raw material widely used across food, cosmetics, pharmaceuticals, and industrial sectors.

 With a sweet taste approximately 60% that of sucrose, it delivers only 2.6 kcal per gram—less than half the calories of sugar—while being non-cariogenic, making it a preferred choice for sugar-free and low-calorie formulations.

Applications

• Food Industry: As a sugar substitute and humectant, sorbitol is extensively used in sugar-free candies, chewing gum, baked goods, and beverages.

 It prevents crystallization, retains moisture to extend shelf life, and enhances texture without raising blood glucose levels, making it suitable for diabetic-friendly products.

• Cosmetics & Personal Care: Its exceptional moisturizing properties make it a key ingredient in toothpaste, skin creams, lotions, and hair care products.

 It helps maintain skin hydration, prevents product drying, and improves the smoothness and stability of formulations.

• Pharmaceuticals: Sorbitol serves as an excipient in tablets, capsules, and oral liquids, acting as a binder, filler, and sweetener.

 It also functions as an osmotic laxative in oral solutions, providing gentle relief from constipation while meeting strict pharmacopoeial standards.

• Industrial Applications: It is used in the production of polyethers, surfactants, and alkyd resins, as well as a humectant in tobacco and a stabilizer in concrete admixtures.

Usage Guidelines

• Food & Beverages: Typically added at 2–15% depending on the product. For chewing gum and hard candies, higher concentrations (10–30%) are used to achieve sweetness and texture.

• Cosmetics: Incorporated at 1–10% in formulations to provide moisturization, with higher levels (5–15%) in toothpaste and leave-on skincare products.

• Pharmaceuticals: As a laxative, oral solutions are usually administered at 15–30 mL per dose for adults, following medical guidance. As an excipient, it is used at 5–50% in solid dosage forms.

Our company offers both crystalline sorbitol (99% purity) and liquid sorbitol (70% aqueous solution), with stable supply chains and full compliance documentation to meet the rigorous demands of global industries.

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Delivery&Payment method

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Frequently asked

In what packaging is Sorbitol shipped?

Standard formats are Drum (250 kg), IBC Drum (1127 kg), ISO tank (20ft) (20–24 m³), ISO tank (40ft) (40–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Sorbitol?

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% (crystalline) / 70% (liquid solution). Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Sorbitol

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3D-Modell Sorbitol, CAS 50-70-4, Summenformel C6H14O6, molare Masse 182.17 g/mol

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 50-70-4MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C6H14O6
MW: 182.17 g/mol
CAS: 50-70-4
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O

Zuletzt aktualisiert: unbestätigt

Chemische Übersicht: SorbitolMolGod_OVERVIEW_1
SummenformelC6H14O6[1]
Molekulargewicht182.17 g/mol[1]
IUPAC-Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol[1]
SMILESC([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O[1]
InChIKeyFBPFZTCFMRRESA-JGWLITMVSA-N[1]

Synonyme: D-Sorbitol · sorbitol · D-Glucitol · 50-70-4 · glucitol

Datenquellen: PubChem (NLM/NIH)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (1 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · IUPAC-Name · SMILES · InChIKey

WISSENSCHAFTLICHE FORSCHUNG

[1]PubMed2025
Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
[2]PubMed2025
Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.
[3]PubMed2024
Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.ce
[4]PubMed2024
Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
[5]PubMed2023
Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10
[6]PubMed2022
Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12
[7]PubMed2022
Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12
[8]PubMed2022
Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 8 refs · 1 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:pubmed (8)

  1. db:pubmed Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
  2. db:pubmed Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.adt3549
  3. db:pubmed Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.cell.2024.01.029
  4. db:pubmed Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
  5. db:pubmed Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10.1053/j.gastro.2023.02.046
  6. db:pubmed Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6.27
  7. db:pubmed Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6a.27
  8. db:pubmed Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.bbrc.2021.11.072
Regulatorischer Status der Substanz
Keine Einträge für diese CAS-Nummer in den geprüften Beschränkungslisten (SVHC-Kandidatenliste, REACH Anhang XVII; Datensätze unvollständig – dies ist keine Konformitätsbestätigung). CLP-Einstufung und Transportstatus (ADR): siehe Abschnitt GHS und Sicherheitsdatenblatt (SDS).
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
50-70-4
Summenformel
C6H14O6
Molmasse
182.17 g/mol
IUPAC-Name (EN)
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILES
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
InChIKey
FBPFZTCFMRRESA-JGWLITMVSA-N
📡 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. topnienia
93.4

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

🔍 Externe IdentifikatorenMolGod_EXTID_1
15 von 16 ID-Systemen94%
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CAS Registry Number50-70-4Öffnen →
PubChem CID5780[1]Öffnen →
InChIKeyFBPFZTCFMRRESA-JGWLITMVSA-N[1]Öffnen →
InChIInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-…[1]
SMILESC([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O[1]
EC Number200-061-5[2]Öffnen →
ChEMBLCHEMBL1682[3]Öffnen →
DrugBankDB01638Öffnen →
KEGG CompoundD00096Öffnen →
HMDBHMDB0000247Öffnen →
ChemSpider5576[4]Öffnen →
MeSH UID (NLM)D013012Öffnen →
UNII (FDA)506T60A25RÖffnen →
NSC Number (NCI)25944Öffnen →
WikiData QIDQ245280Öffnen →

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

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (4 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. dotyczy: ChemSpider

Dalsza literatura

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

Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. Link [abgerufen: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. Link [abgerufen: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 50-70-4?
50-70-4 (CAS 50-70-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 50-70-4?
The CAS number for 50-70-4 is 50-70-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 50-70-4 be stored?
50-70-4 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
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MW: 182.17 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 autoritative Quellen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM ·
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 ·
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 ·
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
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🛡️ Sicherheit — CAS 50-70-4MolGod_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.

Keine harmonisierte GHS-Einstufung für diese Substanz — siehe aktuelles Sicherheitsdatenblatt (SDS) des Lieferanten.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 50-70-4 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Vorschriften
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

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).

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 ↗

🧪 Puffer-Rezept-Rechner EINZIGARTIG

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
Pharmakologischer Status

Lek zatwierdzony (Faza 4)

Phase I
Phase II
Phase III
Zugelassen

Von den Regulierungsbehörden für das Inverkehrbringen zugelassen.

ChEMBL CHEMBL1682 ↗

Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. Link [abgerufen: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. Link [abgerufen: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
📅 Project Planner — Manager für Laborexperimente NEU

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
Sorbitol
Formel
C6H14O6
logP (XLogP3)
-3.10
Masse (g/mol)
182.17
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 = 20..

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)+ Gut15.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)+ Gut15.5
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)+ Gut13.9
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ Mittel25.9
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ Mittel27.1
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ Mittel21.0
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF~ Mittel25.1
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ Mittel25.9
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Mittel27.5
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Schwach35.3
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Schwach31.4
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 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)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 50-70-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1

Prüfen Sie, ob Sorbitol 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
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

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

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Sorbit• D-Sorbitol / sorbitol• IUPAC: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol• CAS: 50-70-4• EC: 200-061-5• Formel: C6H14O6• Masse: 182.17 g/molAnhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW182.2LogP-3.1HBD6HBA6RotB5TPSA121 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (LogP=-3.1)✗ REOS (MW=182, HBD=6)✗ Lead-like Ro3 (HBD=6, HBA=6, RotB=5)
EigenschaftWertBewertung
Resorption (GI)hoch
BHS-Permeabilitätnein
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0
Brenk-Warnungen0
pKa (pH 7.4)7 (heuristic)
hERG (Kardiotox.)✓ nein
P-gp-Substrat
Ames-Mutagenität✓ nein
DILI (Hepatotox.)
LogS (Wasserlösl.)
Quellen (ADMET-Methodik)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
  22. Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.adt3549
  23. Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.cell.2024.01.029
  24. Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
  25. Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10.1053/j.gastro.2023.02.046
  26. Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6.27
  27. Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6a.27
  28. Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.bbrc.2021.11.072
  29. Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. [DOI ↗]
  30. Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. [DOI ↗]
  31. Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. [DOI ↗]
  32. Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. [DOI ↗]
  33. Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. [DOI ↗]
  34. 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 ↗]
  35. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  36. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  37. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  38. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  39. 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 ↗]
  40. 2020. "Structures, Biogenesis, and Biological Activities of Pyrano[4, 3-c]isochromen-4-one Derivatives from the Fungus Phellinus igniarius." https://doi.org/10.1021/NP060476H.S001. [DOI ↗]
  41. 2007. "Biological test on Schefflera glycosides and ginseng glycosides by radio-ligand receptor binding assays." Studies in Plant Science. https://doi.org/10.1016/S0928-3420(99)80012-3. [DOI ↗]
  42. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  43. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  44. Lutz Schneider. 2019. "Sorbitol Intolerance - Living Better with Sorbitol Intolerance." Independently Published.
  45. 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.
  46. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  47. 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.
  48. Anonymous. 2008. "Phytochemistry research progress." Nova Biomedical Books.
🧪 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 50-70-4MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 8 Publikationen
🏆 CAS 50-70-4 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Torrino S, Oldham WM, Tejedor AR et al. (2025) · Cell
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 6.25 Mechanismus Open Access DOI ↗ PubMed ↗
  2. #2
    Lee JY, Tiffany CR, Mahan SP et al. (2024) · Cell
    Warum es wichtig ist: Aktuell (2024) · open access
    SCORE 6.25 Mechanismus Open Access DOI ↗ PubMed ↗
  3. #3
    Jackstadt MM, Fowle-Grider R, Song MG et al. (2025) · Science signaling
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 6.25 Mechanismus Open Access DOI ↗ PubMed ↗
  4. #4
    Yang Z, Qin J, Zhao L et al. (2023) · Gastroenterology
    Warum es wichtig ist: Aktuell (2023) · open access
    SCORE 6.15 Mechanismus Open Access DOI ↗ PubMed ↗
  5. #5
    Papatriantafyllou M (2024) · Nature reviews. Gastroenterology & hepatology
    Warum es wichtig ist: Aktuell (2024)
    SCORE 4 Mechanismus DOI ↗ PubMed ↗
  6. #6
    Ulloa JH, Bravo J, Moreno OY et al. (2022) · Journal of wound care
    Warum es wichtig ist: Übersichtsarbeit
    SCORE 3.6 Übersicht DOI ↗ PubMed ↗
  7. #7
    Ulloa JH, Bravo J, Moreno OY et al. (2022) · Journal of wound care
    Warum es wichtig ist: Übersichtsarbeit
    SCORE 3.6 Übersicht DOI ↗ PubMed ↗
  8. #8
    Li Y, Huang H, Zhang X (2022) · Biochemical and biophysical research communications
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3.6 Mechanismus DOI ↗ PubMed ↗
🔬 HPLC — Methoden und Parameter — CAS 50-70-4MolGod_HPLCHUB_MAIN
🔬 HPLC/GC-Methoden (2 Methoden)
📄
Automatic periodical negative air ions reduce postharvest decay and maintain texture and flavor quality of ‘Fuji’ apple during long-term cold storage
HPLCFood Chemistry: X202490% ✓OAResearch method (specificity, robustness)
Säule: NH2, 250 x 5.0 mm, 4.6 μm
Phase: comprised 85 % acetonitrile in water, flow rate at 1 mL min−1, oven temperature at…
Detektion: RID
Fluss: 1.00 mL/min
Temp.: 80.0 °C
Inj.: 20 μL
Zheng Y, Jiang Y, Yang X, Fu Z, Zhao Z, Li X, et al. Automatic periodical negative air ions reduce postharvest decay and maintain texture and flavor quality of ‘Fuji’ apple during long-term cold storage. Food Chemistry: X. 2024;24:101972. doi:10.1016/j.fochx.2024.101972
The aim of this study was to explore the effect of periodical negative air ions (NAI) on the quality of ‘Fuji’ apple fruit after treatment at 0, 30, 60, and 90 min every 4 weeks. NAI for 60 min decreased weight loss, mitigated decay, and maintained hardness of the apple fruit during the 40 weeks of storage. Treatment of fruits with NAI for 60 min enhanced the apple defense ability against pathogens by maintaining the cell wall integrity and improving the related-enzyme activities as well as accumulation of total phenols and flavonoids. Reverse-phase HPLC and solid-phase microextraction GC–MS analysis showed that NAI treatment for 60 min increased the levels of fructose, sucrose, sorbitol, malic acid and volatiles, such as 2-hexenal, 2-methylbutyl acetate, hexyl acetate, and ethyl butanoate. Taken together, NAI is promising for improving the quality ‘Fuji’ apples during the cold storage.
‘Fuji’ applePostharvest decayFlavor qualityNegative air ionsDefense-related enzyme
📄
Lipase-Catalyzed Production of Sorbitol Laurate in a “2-in-1” Deep Eutectic System: Factors Affecting the Synthesis and Scalability
HPLCMolecules202191% ✓CC-BYResearch method (specificity, robustness)
Säule: C18, 54 x 12 mm
Phase: , solvent A, was water and solvent B was acetonitrile
Detektion: ELSD
Fluss: 1.00 mL/min
Temp.: 50.0 °C
Inj.: 195 μL
Gradient: such as 2nd solvent percentage started at 0% for 1.5…
Delavault A, Opochenska O, Laneque L, Soergel H, Muhle-Goll C, Ochsenreither K, et al. Lipase-Catalyzed Production of Sorbitol Laurate in a “2-in-1” Deep Eutectic System: Factors Affecting the Synthesis and Scalability. Molecules. 2021;26:2759. doi:10.3390/molecules26092759
Surfactants, such as glycolipids, are specialty compounds that can be encountered daily in cleaning agents, pharmaceuticals or even in food. Due to their wide range of applications and, more notably, their presence in hygiene products, the demand is continuously increasing worldwide. The established chemical synthesis of glycolipids presents several disadvantages, such as lack of specificity and selectivity. Moreover, the solubility of polyols, such as sugars or sugar alcohols, in organic solvents is rather low. The enzymatic synthesis of these compounds is, however, possible in nearly water-free media using inexpensive and renewable building blocks. Using lipases, ester formation can be achieved under mild conditions. We propose, herein, a “2-in-1” system that overcomes solubility problems, as a Deep Eutectic System (DES) made of sorbitol and choline chloride replaces either a purely organic or aqueous medium. For the first time, 16 commercially available lipase formulations were compared, and the factors affecting the conversion were investigated to optimize this process, owing to a newly developed High-Performance Liquid Chromatography-Evaporative Light Scattering Detector (HPLC-ELSD) method for quantification. Thus, using 50 g/L of lipase formulation Novozym 435® at 50 °C, the optimized synthesis of sorbitol laurate (SL) allowed to achieve 28% molar conversion of 0.5 M of vinyl laurate to its sugar alcohol monoester when the DES contained 5 wt.% water. After 48h, the de novo synthesized glycolipid was separated from the media by liquid–liquid extraction, purified by flash-chromatography and characterized thoroughly by one- and two-dimensional Nuclear Magnetic Resonance (NMR) experiments combined to Mass Spectrometry (MS). In completion, we provide initial proof of scalability for this process. Using a 2.5 L stirred tank reactor (STR) allowed a batch production reaching 25 g/L in a highly viscous two-phase system.
glycolipidsugar alcoholesterbiosynthesisoptimizationunconventional media
📈 Methodenvalidierung (ICH Q2)

Keine Validierungsdaten. Kontaktieren Sie den Methodenautor.

Parameter nach: ICH Q2(R2) ↗

📋 Methodenvergleich
Technik Säule Analysenzeit Detektion Mobile Phase Quelle
HPLC NH2 RID comprised 85 % acetonitrile in water, flow rate at… DOI ↗
HPLC C18 ELSD , solvent A, was water and solvent B… DOI ↗
🔧 Fehlerbehebung HPLC/GC
Breite Peaks / Tailing
Ursachen: Verschlissene Säule, falscher pH der mobilen Phase, Säulenüberladung, Totvolumen
Lösung: Säule austauschen, Puffer-pH prüfen (±0,2), Injektionsvolumen verringern, Verbindungen prüfen
Basisliniendrift
Ursachen: Verunreinigte mobile Phase, Gradientenprobleme, instabile Temperatur
Lösung: Phase entgasen, 0,22 µm filtrieren, Säulentemperatur stabilisieren, System spülen
Kein Peak
Ursachen: Falsche Wellenlänge, Substanz eluiert nicht, thermische Zersetzung, falsche Phase
Lösung: λmax prüfen, Gradient verlängern, Temperatur senken, mobile Phase wechseln
Geisterpeaks (ghost peaks)
Ursachen: Systemverunreinigung, Verschleppung (Carry-over), verunreinigte Vials
Lösung: System reinigen (MeOH/H₂O), neue Vials verwenden, Blank injizieren
Geringe Wiederfindung
Ursachen: Adsorption an Wänden, unzureichende Extraktion, Zersetzung
Lösung: IS zugeben, Glas silanisieren, Extraktion optimieren, Stabilität prüfen

Quellen: Snyder, Kirkland & Dolan ↗, Waters ↗

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

The predicted parameters for this molecule (CAS 50-70-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
-6.55 min
Range: 0.5 – -8.52
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 2.745 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

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

Echtes Chemiker-Problem

Why does my chromatogram look like a cardiogram?

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

So lösen wir das

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

4

Shopping List

One-click add to cart

Interaktiver Rechner

Deep Education

Die Chemie der mobilen Phase verstehen

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika
Total/quarter

2. Kolumna — z guard vs bez

Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj
Main column lifetime2000 inj500 inj
Columns / quarter
Guards / quarter
Downtime wymiany (h)
Total/quarter

3. Method development — SOP vs scratch

Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)

4. Fast gradient (high-throughput) — ROI

Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift
Shifts potrzebnych
Koszt pracy
Savings
Total annual savings:

Häufig gestellte Fragen

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

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

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

Source: ResearchGate

Dla logP=-3.1 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=182.17, CAS 50-70-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Gradient Problem From The Lab

Identyfikacja unknown impurity peak

Spec limit 0.1%, you see an unknown peak at 0.15%. HRMS gives m/z 287.1123. How to proceed (MS/MS, NMR prep, synthesis)?

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Häufig gestellte Fragen

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

Source: LCGC

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (logP=-3.1) → szacunkowe Rt=-6.55 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

Source: Snyder Seminar

Column Choice Dilemma

First column connection — no leak

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

Häufig gestellte Fragen

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

Source: Agilent App Notes

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

Source: Phenomenex Knowledge

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=182.17 (CAS 50-70-4) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

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.

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

Batch release testing per GMP

Release of 5 batches per month. The method must meet USP , ICH Q2(R1), FDA 2015 Guidance. Auditable documentation.

USP <621> + ICH Q2(R1) Criteria

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

Pre-Flight SST Checklist

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

Regulatory Compliance

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

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

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

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

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

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

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

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

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

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

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

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

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

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

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

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

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

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

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

Interactive Troubleshooting Tree

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

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

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

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

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

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

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

Diagnoza: Status lampki na detektorze — zielona?

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

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

Diagnoza: Is the sample >0.1 mg/mL?

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

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

Diagnoza: Do you filter samples through 0.22 μm?

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

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

Diagnoza: Jaki slope %B/min?

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

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

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

Diagnoza: Number of injections? >2000?

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

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

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

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

⏰ 5 min ✓ 90% success rate

Häufig gestellte Fragen

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

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CAS 50-70-4) 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× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

Pressure too high — what next?

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

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

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

10 columns in 2 months — wrong filter

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

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.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
Was ist passiert:

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 50-70-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
2-Methyl-1,3-Propanediol (MPO)
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PEG (350/400/600/800/1000/2000)
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PPG (400/700/1000/2000/3000/4000)
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1,1′-Oxydi-2-propanol
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📄 Analysenzertifikate (CoA) CAS 50-70-4 keine MolGod_COA_2

Keine Zertifikate für dieses Produkt in der Datenbank.

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

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [Link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [Link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [Link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [Link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [Link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [Link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [Link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [Link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [Link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [Link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [Link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [Link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [Link ↗] — Excipient-grade CoA standard for non-API ingredients
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Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. Link [abgerufen: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. Link [abgerufen: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. Link [abgerufen: 2026-09-22] CC0 (metadata)
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 120 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 50-70-4 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 50-70-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=50-70-4.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 50-70-4. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 50-70-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=50-70-4.

📐 Standards / Richtlinien

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Bücher

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wissenschaftliche Artikel (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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