Methylvanillat
Methyl Vanillate
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
3943-74-6- Standard-SMILES
COC(=O)c1ccc(O)c(OC)c1- InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-N- Summenformel
- C9H10O4
- Durchschnittliche Molmasse
- 182,17 g/mol
- Monoisotopische Masse
- 182,0579088
Überblick
Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a member of phenols, an aromatic ether and a benzoate ester. It is functionally related to a vanillic acid.
Namen und Bezeichner
- Bevorzugter Name
- Methyl Vanillate
- IUPAC
- methyl 4-hydroxy-3-methoxybenzoate
- Lokaler Name
- Methylvanillat
- Englischer Name
- Methyl vanillate
- Summenformel
- C9H10O4
- Molmasse
- 182.17
Namen und Synonyme
Methyl vanillate3943-74-6Methyl 4-hydroxy-3-methoxybenzoateMethyl 3-methoxy-4-hydroxybenzoateVanillic acid, methyl ester4-Hydroxy-3-methoxybenzoic acid methyl esterBENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER2HXG8QSO3D4-hydroxy-3-methoxy methyl benzoateNSC-74385DTXSID5074345CHEBI:46477
Weitere Namen anzeigen
62-65oCMethylevanillateMethylVanillate>TIMTEC-BB SBB008281RARECHEM AL BF 0101Eugenol Impurity 26Methyl vanillate 99%
RefChem:158055DTXCID6039631223-525-9Vanillic acid methyl esterVanillic acid methylMFCD00008438methyl 4-hydroxy-3-methoxy-benzoateAKOS000120673
Datenbank-Bezeichner
- CAS
3943-74-6- PubChem CID
- 19844
- DTXSID
DTXSID5074345
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 180
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (Methyl vanillate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 64 · 64-67 °C (lit.)
- Siedepunkt
- 285 · 285-287 °C (lit.)
- Dichte
- 1.2481 · 1.2481 (rough estimate)
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- Flammpunkt
- 285 · 285-287°C
- storage temp.
- Sealed in dry,Room Temperature
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
This chemical does not meet GHS hazard criteria for 82.7% (235 of 284) of all reports.
Warning
H315 (16.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 284 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (16.9%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- RTECS-Nr.
- DH2430000
- risk_code
- 36/37/38
- hazard_code
- Xi
Chemie und Industrie
Verwendung und Herstellung
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 4-hydroxy-3-methoxy-, methyl ester: ACTIVE
Anwendungen
VerwendenMethyl Vanillate maintains antimicrobial properties due to the phenylpropanoid moiety in the structure.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
121
Notizen zur Verbindung
Wird geladen…