Methylvanillat

Methyl Vanillate

HCID 19844CAS 3943-74-6
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Grundinformationen

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
ChEMBL
CHEMBL486214
ChEBI
CHEBI:46477
UNII
2HXG8QSO3D
EC Number
223-525-9
Nikkaji
J45.025A

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,8
Polarare Oberfläche (TPSA)
55,8 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
3
Schwere Atome
13

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

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 4 Einträge

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

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁夏信达昌科技有限公司13832371507
Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: 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 benzoate ester, a member of phenols and an aromatic ether. It is functionally related to a vanillic acid.

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Verknüpfte Notizen

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