Grundinformationen
- CAS
99-24-1- Standard-SMILES
COC(=O)c1cc(O)c(O)c(O)c1- InChIKey
FBSFWRHWHYMIOG-UHFFFAOYSA-N- Summenformel
- C8H8O5
- Durchschnittliche Molmasse
- 184,15 g/mol
- Monoisotopische Masse
- 184,03717335
Namen und Bezeichner
- Bevorzugter Name
- Methyl Gallate
- IUPAC
- methyl 3,4,5-trihydroxybenzoate
- Lokaler Name
- Methyl-3,4,5-trihydroxybenzoat
- Englischer Name
- Methyl gallate
- Summenformel
- C8H8O5
- Molmasse
- 184.15
Namen und Synonyme
METHYL GALLATEMethyl 3,4,5-trihydroxybenzoate99-24-1Gallic acid methyl esterMethylgallateBenzoic acid, 3,4,5-trihydroxy-, methyl esterGallic acid, methyl esterDTXSID3059189623D3XG80CNSC-363001CHEBI:145828RefChem:42732
Weitere Namen anzeigen
methyl galloateNSC 363001AKOS 217-13METHYGALLATEMethylGallate>
DTXCID8049098202-741-7GallicinMFCD000021943,4,5-Trihydroxybenzoic acid methyl esterAI3-00861GALLINCINCHEMBL65675
Datenbank-Bezeichner
- CAS
99-24-1- PubChem CID
- 7428
- DTXSID
DTXSID3059189- ChEMBL
CHEMBL65675- ChEBI
CHEBI:145828- UNII
- 623D3XG80C
- EC Number
- 202-741-7
- Nikkaji
- J4.967K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 87 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 181
Experimentelle und physikochemische Eigenschaften
Vapor Pressure0.00000178 [mmHg]
Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 201 · 201-204 °C
- Siedepunkt
- 278.08 °C · 278.08°C (rough estimate)
- Dichte
- 1.384 · 1.3840 (rough estimate)
- Brechungsindex
- 1.569 · 1.5690 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 50 mg/mL, · ethanol: 50 mg/mL, clear
- Aggregatzustand
- Crystalline Powder
- pka
- 8.04 · 8.04±0.23(Predicted)
- Farbe
- White to slightly beige
- Wasserlöslichkeit
- SOLUBLE IN HOT WATER
- Merck
- 14 · 14,4345
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (81.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory InformationChemical: Benzoic acid, 3,4,5-trihydroxy-, methyl ester
Hazards Summary
Causes delayed allergic hypersensitivity (multiple organ involvement) in 9-day intermittent dermal studies of guinea pigs; [RTECS] Has both immunosuppressive and phytogenic antineoplastic activities; isolated from Acer saccharinum. [ChemIDplus] A skin and strong eye irritant; May cause skin sensitization; Harmful by ingestion; [Sigma-Aldrich MSDS] Search for (99-24-1[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results that it is a skin sensitizer; [PubMed]
Hazard Classes and Categories
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as an antioxidant; [Merck Index]
General Manufacturing InformationBenzoic acid, 3,4,5-trihydroxy-, methyl ester: ACTIVE
Anwendungen
BeschreibungMethyl gallate is a phenolic compound found in Terminalia myriocarpa and Geranium niveum. It is also found in wine. It is the methyl ester of gallic acid.
VerwendenMethyl gallate exhibits potent antitumor activities by inhibiting tumor infiltration of CD4+CD25+ regulatory T cells.
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