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Isopropyl acetate, CAS 108-21-4 — chemical product label

Isopropyl acetate

IPAC

CAS 108-21-4 EC 203-561-1 C5H10O2 Ester SDS published CLP Danger

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameIsopropyl acetate
Other NamesIPAC
CAS No.108-21-4
EINECS No.203-561-1
MFC5H10O2
Molecular weight102.13
Purity99.9%
AppearanceColorless and transparent liquid
Density0.872 g/mL at 25 °C (lit.)
Melting point-73 °C
Boiling point88.8 °C
Flashing point62°F

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

Hazard classification

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

Danger

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

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Full safety data sheet CLP label (EN)

European Chemicals Agency. "isopropyl acetate, Index No. 607-024-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Substance identity verified against the registry entry on 2026-09-02.

Packaging and shipping

Drum180 kg
IBC Drum813–816 kg
ISO tank19.5–21.1ton
Isopropyl acetate
Isopropyl acetate
Isopropyl acetate
Isopropyl acetate
Isopropyl acetate
Isopropyl acetate

Isopropyl Acetate(IPAC) is a high-purity organic solvent widely used across industries such as coatings, inks, pharmaceuticals, adhesives, and electronics. From a procurement perspective, it is valued for its fast evaporation rate, excellent solvency power, and low residue characteristics.

Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.

Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.

Product Description

Isopropyl Acetate is a high-purity ester solvent widely used as an intermediate and processing solvent in multiple industrial applications. From a procurement perspective, it is valued for its fast evaporation rate, strong solvency, and low residue characteristics.

In the coatings and chemical manufacturing industries, Isopropyl Acetate is commonly used as a solvent and formulation component, contributing to improved flow, leveling, and rapid drying performance. Its excellent compatibility with a wide range of resins makes it suitable for use in paints, coatings, and adhesive systems where efficiency and finish quality are critical.

Within the printing ink industry, Isopropyl Acetate serves as an effective solvent for gravure and flexographic inks, enabling fast drying speeds and high-quality print results. Its clean evaporation profile supports high-speed production processes and reduces defects in printed materials.

In the pharmaceutical and fine chemical sectors, Isopropyl Acetate is used as an extraction solvent and intermediate, offering reliable purity and performance for sensitive and high-value applications.

In addition, Isopropyl Acetate is utilized in the formulation of cleaning agents and electronic chemicals, where its low residue and strong solvency contribute to effective surface cleaning and process efficiency.

From a sourcing and supply chain standpoint, high-quality Isopropyl Acetate offers:

  • Consistent purity and controlled moisture content

  • Fast evaporation with minimal residue

  • Strong compatibility with diverse chemical systems

  • Stable supply capacity with flexible packaging options

Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.

Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.

Delivery&Payment method

Isopropyl acetate (IPAC) - Industrial grade / Electronic grade / Food grade. Quick-drying, environmentally friendly solvent / Precision cleaning agent / Edible flavoring.

Frequently asked

In what packaging is Isopropyl acetate shipped?

Standard formats are Drum (180 kg), IBC Drum (813–816 kg), ISO tank (19.5–21.1ton). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Isopropyl acetate?

Yes. A full safety data sheet for CAS 108-21-4 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99.9%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Isopropyl acetate

Isopropyl acetate: where the ester ladder places it

A branched acetate sitting between the ethyl and the butyl ester, bought for a drying rate that neither…

Article

Ester solvents: how to pick the right one

Acetates, carbonates, plasticisers and reactive monomers all sell as esters. A selection guide by job, not by family…

Article

Isopropyl alcohol: routes, water content and grades

How the two production routes shape the impurity profile, why the water azeotrope sets the price ladder, and…

Article

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🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Isopropyl Acetate, CAS 108-21-4, formula molecolare C5H10O2, massa molare 102.13 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

📊 Dati chimico-fisici — CAS 108-21-4MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C5H10O2
MW: 102.13 g/mol
CAS: 108-21-4
🔬 Proprietà avanzate

Identificatori chimici

SMILES: CC(C)OC(=O)C

Ultimo aggiornamento: non confermata

Panoramica chimica: Isopropyl AcetateMolGod_OVERVIEW_1
Formula molecolareC5H10O2[1]
Peso molecolare102.13 g/mol[1]
Punto di fusione-73.39 °C
Punto di ebollizione89 °C[1][2]
Densità0.88 g/cm³[1]
LogP (lipofilia)0.9[1]
Nome IUPACpropan-2-yl acetate[1]
SMILESCC(C)OC(=O)C[1]
InChIKeyJMMWKPVZQRWMSS-UHFFFAOYSA-N[1]

Sinonimi: ISOPROPYL ACETATE · 108-21-4 · propan-2-yl acetate · 2-Propyl acetate · 2-Acetoxypropane

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-21

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formula molecolare · Peso molecolare · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Punto di ebollizione

RICERCA SCIENTIFICA

[1]Europe PMC2024
Update to RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS registry number 108-21-4.
et al.. (2024). "Update to RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS registry number 108-21-4.". https://doi.org/10.1016/j.fct.2024.114959
Vai allo studio completo ↗
[2]PubMed2019
RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS Registry Number 108-21-4.
Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS Registry Number 108-21-4.". Food and chemical toxicology : an international journal pu
Vai allo studio completo ↗
[3]PubMed2017
Occupational exposure limits for ethylene glycol monobutyl ether, isoprene, isopropyl acetate and propyleneimine, and classifications on carcinogenicity, occupational…
Committee for Recommendation of Occupational Exposure Limits, Japan Society for Occupational Health, Azuma K, Endo G et al.. (2017). "Occupational exposure limits for ethylene glycol monobutyl ether,
Vai allo studio completo ↗
[4]PubMed2005
Vapor-phase analysis of isobutyl acetate, isopropyl acetate, n-propyl acetate and their respective alcohols using solid-phase microextraction-gas chromatography with…
Radtke CW, Polydore CL, Cox SB et al.. (2005). "Vapor-phase analysis of isobutyl acetate, isopropyl acetate, n-propyl acetate and their respective alcohols using solid-phase microextraction-gas chroma
Vai allo studio completo ↗
📚 Riferimenti scientifici (Chicago Author-Date) 4 refs · 2 baz

MOLECULE Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (1) · db:pubmed (3)

  1. db:Europe PMC et al.. (2024). "Update to RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS registry number 108-21-4.". https://doi.org/10.1016/j.fct.2024.114959 →
  2. db:pubmed Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS Registry Number 108-21-4.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2019.03.019 →
  3. db:pubmed Committee for Recommendation of Occupational Exposure Limits, Japan Society for Occupational Health, Azuma K, Endo G et al.. (2017). "Occupational exposure limits for ethylene glycol monobutyl ether, isoprene, isopropyl acetate and propyleneimine, and classifications on carcinogenicity, occupational sensitizer and reproductive toxicant.". Journal of occupational health. https://doi.org/10.1539/joh.17-0148-OP →
  4. db:pubmed Radtke CW, Polydore CL, Cox SB et al.. (2005). "Vapor-phase analysis of isobutyl acetate, isopropyl acetate, n-propyl acetate and their respective alcohols using solid-phase microextraction-gas chromatography with a mass selective detector.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2005.01.019 →
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🧪 Dati chimiciMolGod_CHEMDATA_1
Numero CAS
108-21-4
Formula molecolare
C5H10O2
Massa molare
102.13 g/mol
Nome IUPAC (EN)
propan-2-yl acetate
SMILES
CC(C)OC(=O)C
InChIKey
JMMWKPVZQRWMSS-UHFFFAOYSA-N
📚 Scientific literature (5 articles)MolGod_LITSCI_1
Małgorzata Bondaryk, Edyta Łukowska-Chojnacka, Monika Staniszewska · (2015) · Bioorganic & Medicinal Chemistry Letters
Hafiz Abdullah Shahid, Ejaz Hussain, Sajid Jahangir et al. · (2014) · Acta Crystallographica Section E
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
2011
2014
2015
2019
2024
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
88.9
Temp. topnienia
-31.3
Density
0.874

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

🔍 Identificatori esterniMolGod_EXTID_1
10 su 16 sistemi ID63%
DatabaseIdentificatoreAzioni
CAS Registry Number108-21-4Apri →
PubChem CID7915[1]Apri →
InChIKeyJMMWKPVZQRWMSS-UHFFFAOYSA-N[1]Apri →
SMILESCC(C)OC(=O)C[1]
EC Number203-561-1[2]Apri →
HMDBHMDB0031241Apri →
ChemSpider7627[3]Apri →
UNII (FDA)1Y67AFK870Apri →
NSC Number (NCI)9295Apri →
WikiData QIDQ419799Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. 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.

Bibliografia (estesa) (1)

  1. ★★★★☆ CANONICAL_PAPERS 💰 Paywall (probable) ❓ non verificato Chen GL; Hu JW; Yuan J et al.. 2026. "[Determination of isopropyl acetate, tert-butyl acetate and sec-butyl acetate in workplace air by solvent desorption-gas chromatography]." Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases. link [consultato: 2026-09-23]
📡 Spettroscopia — CAS 108-21-4MolGod_SPECHUB_MAIN
📊 Banche dati di spettri spettroscopici — dati inline 9 sources MolGod_SPECDB_2

Gli spettri vengono recuperati su richiesta da 9 fonti. Ogni spettro viene salvato nel nostro database — l'apertura successiva = zero richieste all'API esterna. Scarica JCAMP-DX / CSV / PNG per ogni spettro senza dover cercare.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

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

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

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

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

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🔗 DOAJ →
📚 DOAJ — doaj.org

I dati vengono scaricati una sola volta (parser JCAMP-DX) e salvati nel database locale del plugin. Nessun download duplicato, nessuna query a NIST alle aperture successive. Licenze rispettate (vengono pubblicati solo un deep link e una visualizzazione propria).

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IR — infrarosso in trasformata di Fourier

Caricamento IR — infrarosso in trasformata di Fourier…

MS — spettrometria di massa (EI 70eV)

Caricamento MS — spettrometria di massa (EI 70eV)…

Proprietà strutturaliMolGod_STRUCT3D_1

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❓ Domande frequenti (6)MolGod_FAQ_1
What is the melting point of 108-21-4?
The melting point of 108-21-4 is -48.86319.
Utile?
What is the boiling point of 108-21-4?
The boiling point of 108-21-4 is 88.774847.
Utile?
What is the density of 108-21-4?
The density of 108-21-4 is 0.874.
Utile?
What is 108-21-4?
108-21-4 (CAS 108-21-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile?
What is the CAS number of 108-21-4?
The CAS number for 108-21-4 is 108-21-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile?
How should 108-21-4 be stored?
108-21-4 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.
Utile?
➕ Suggerisci una domanda
Scarica i file di strutturaMolGod_STRDL_1

File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.

Fonte: PubChem, National Library of Medicine (NIH). CID: 7915

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Isopropyl Acetate in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 102.13 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (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)
📚 Bibliografia (8 fonti autorevoli)
  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
Strutture molecolari similiMolGod_SIMSTR_1

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🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

Chimica computazionaleMolGod_COMPCHEM_1

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🛡️ Sicurezza — CAS 108-21-4MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Pericolo (Danger)
GHS02 — Infiammabile
GHS02 Infiammabile
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo

🚨 Indicazioni di pericolo (H)

  • H225 — Liquido e vapori facilmente infiammabili.
  • H336 — Può provocare sonnolenza o vertigini.
  • H319 — Provoca grave irritazione oculare.
  • EUH066

🛡 Consigli di prudenza (P)

  • P210 — Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libere o altre fonti di accensione. Non fumare.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 607-024-00-6.

Riferimento (Chicago): European Chemicals Agency. "propyl acetate, Index No. 607-024-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del Safety Hub. CAS: 108-21-4 · 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, Normative
  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

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calcolatore di ricette per tamponi UNIQUE
Bibliografia: Valori di pKa da Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
📅 Project Planner — Gestore degli esperimenti di laboratorio NOVITÀ

Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.

🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Isopropyl Acetate
Formula
C5H10O2
logP (XLogP3)
0.90
Massa (g/mol)
102.13
Polarità
Moderata

⚠️ Stima GC (Hoftyzer-Van Krevelen). Nessun dato HSP di letteratura per questo CAS — precisione ±2 MPa½. Verificare sperimentalmente.

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..

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)30 g/L (pomiar)—
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——brak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

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
Teoria della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula Ra.
  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 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 108-21-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1
1 3 0
Salute: 1/4
Infiammabilità: 3/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se Isopropyl Acetate è compatibile con un altro reagente

📦 Matrice di compatibilità di stoccaggio
Acidi Bases Ossidanti Infiammabile Tossico Gazy
Acidi ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Ossidanti ✗ ⚠ ✓ ✗ ⚠ ✗
Infiammabile ✗ ⚠ ✗ ✓ ⚠ ✗
Tossico ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Conservabili insieme · ⚠ Attenzione · ✗ NON conservare insieme · OSHA Chemical Segregation ↗

Dati di compatibilità da: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Isopropyl Acetate• propan-2-yl acetate / 2-Propyl acetate• IUPAC: propan-2-yl acetate• CAS: 108-21-4• EC: 203-561-1• Formula: C5H10O2• Massa: 102.13 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H225 H336 H319 EUH066P210Solo per uso di laboratorio!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)
Caricamento delle predizioni ADMET…
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

Inserisci cosa vuoi preparare — genererò una SOP

Esempi qui sotto — clicca per inserire:
Ricette predefinite:
📚 Panoramica della letteratura scientifica — CAS 108-21-4MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 4 publications
🏆 CAS 108-21-4 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Hafiz Abdullah Shahid, Ejaz Hussain, Sajid Jahangir et al. (2014) · Acta Crystallographica Section E
    Perché è importante: Open access
    SCORE 5.68 Meccanismo Citations: 2 Open Access DOI ↗
  2. #2
    Chen GL; Hu JW; Yuan J et al. (2026) · Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases
    Perché è importante: Must-cite (canone) · recente (2026)
    SCORE 4.8 Analitica MUST-CITE DOI ↗
  3. #3
    et al. (2019) · Food and Chemical Toxicology
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.13 Meccanismo Citations: 2 DOI ↗ PubMed ↗
  4. #4
    et al. (2024) · Food and Chemical Toxicology
    Perché è importante: Recente (2024)
    SCORE 4 Meccanismo DOI ↗ PubMed ↗
🔬 HPLC — metodi e parametri — CAS 108-21-4MolGod_HPLCHUB_MAIN
📈 Gradiente HPLC — ottimizzatore (LSS) MODELLO

Gradiente basato su PubChem XLogP3 + LSS (Snyder et al. 2010, cap. 9).

  • Colonna: C18
  • Tampone: phosphate
  • Flusso: 1 mL/min
  • logP: 0.9 (PubChem XLogP3)
  • Ramp: 12% → 95% B, 10 min
  • Tempo totale di analisi: 23 min
t (min) %A %B flow (mL/min) Commento
0 88 12 1 avvio (equilibrio)
2 88 12 1 fine mantenimento iniziale
12 5 95 1 fine rampa LSS
17 5 95 1 lavaggio della colonna
18 88 12 1 ritorno a init
23 88 12 1 riequilibrazione
📚 Riferimenti scientifici (Chicago Author-Date)
  1. 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).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. 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.
  4. 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.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. 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.
  7. 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 ↗]
  8. 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).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. 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/108-21-4

📐 Dimensioni della colonna — calcolatore van Deemter N=12,466

Formula: 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).

Dimensions150 × 4.6 mm, 5 µm
Piatti teorici (N)12,466
N a u_opt12,500
HETP (attuale)12.032 µm
Min. HETP12 µm
Velocità lineare (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contropressione (ΔP)42.1 bar
Tempo di analisi (volume morto)2.49 min
📚 Riferimenti scientifici (Chicago Author-Date)
  1. 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.
  2. 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).
  3. 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.
  4. 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.
  5. 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).
  6. 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.
  7. 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).
  8. 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.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/108-21-4

🧪 Fase mobile — matrice di compatibilità MISCIBLE
Componente Nome UV cutoff (nm) P' Rivelatori
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampone Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Rivelatore: UV — compatibile con entrambi i solventi.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. 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
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. 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
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. 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
  8. 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
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

Guida completa al metodo HPLC Revisione paritaria

Scenari specifici per la molecola, risoluzione dei problemi e riferimenti bibliografici

Molecular Predictor

Predicted parameters for this molecule (CAS 108-21-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
3.45 min
Range: 2.42 – 4.49
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 4.896 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.

Un vero problema del chimico

Why does my chromatogram look like a cardiogram?

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

Come lo risolviamo

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Exact Solvent List

Name + CAS + Grade + Role in method

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

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Calcolatore interattivo

Deep Education

Comprendere la chimica della fase mobile

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: —

Domande frequenti

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=102.13, CAS 108-21-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

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

Source: Chromatography Forum

Gradient Problem From The Lab

Incorrect integration — publication rejected

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Domande frequenti

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

Source: Predictive modeling

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

Source: Snyder Seminar

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

Source: LCGC

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

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

Domande frequenti

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

Source: Agilent App Notes

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=102.13 (CAS 108-21-4) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

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

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

Stability program — 18 timepoints × 6 batches

New API. 3 conditions (25°C/60%, 30°C/65%, 40°C/75%) × 6 timepoints × 6 batches = 324 injections/quarter.

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

Domande frequenti

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

Source: USP Online

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 propan-2-yl acetate (CAS 108-21-4) 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

Prep Mistakes That Ruined The Run

Eksport chromatogramu do raportu

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

Sample Prep Protocol

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

Why Filter 0.22 μm?

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

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analisi forense — storie reali di fallimenti Lezioni apprese

Veri incidenti di chimici — cosa è successo, cosa ha aiutato, cosa evitare.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
Cosa è successo:

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

💡 Lekcja:

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

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Cosa è successo:

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

💡 Lekcja:

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

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 108-21-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Glycidyl methacrylate
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Methyl acetate
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Methyl methacrylate (MMA)
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Sec-butyl acetate
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Triacetin
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📄 Certificati di Analisi (CoA) CAS 108-21-4 nessuno MolGod_COA_2

Nessun certificato per questo prodotto nel database.

📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (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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📜 Brevetti (metadati pubblici) nessun dato MolGod_PATENT_2

Attualmente non sono stati trovati metadati brevettuali pubblici per questa sostanza in Crossref / OpenAlex. I dati verranno aggiornati automaticamente dopo il prossimo aggiornamento della cache (24h).

📚 Riferimenti (Chicago Author-Date) — fare clic per espandere
  1. et al.. (2024). "Update to RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS registry number 108-21-4.". https://doi.org/10.1016/j.fct.2024.114959
  2. Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, isopropyl acetate, CAS Registry Number 108-21-4.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2019.03.019
  3. Committee for Recommendation of Occupational Exposure Limits, Japan Society for Occupational Health, Azuma K, Endo G et al.. (2017). "Occupational exposure limits for ethylene glycol monobutyl ether, isoprene, isopropyl acetate and propyleneimine, and classifications on carcinogenicity, occupational sensitizer and reproductive toxicant.". Journal of occupational health. https://doi.org/10.1539/joh.17-0148-OP
  4. Radtke CW, Polydore CL, Cox SB et al.. (2005). "Vapor-phase analysis of isobutyl acetate, isopropyl acetate, n-propyl acetate and their respective alcohols using solid-phase microextraction-gas chromatography with a mass selective detector.". Journal of chromatography. A. https://doi.org/10.1016/j.chroma.2005.01.019
  5. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  6. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  7. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  8. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  9. 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.
  10. 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.
  11. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  12. 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.
  13. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  14. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  15. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  16. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/108-21-4?status=active&limit=10

Dati da PubChemFonte: PubChem (NIH)
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 121 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 108-21-4.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. n.d. NIST Chemistry WebBook: CAS 108-21-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=108-21-4.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 108-21-4. 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 108-21-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=108-21-4.

📐 Standard / Linee guida

  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.

📖 Libri

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  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.

📄 Articoli scientifici (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.
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