Methyl 3,4-Dimethoxybenzoate

HCID 16522

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Basic information

CAS: 2150-38-1
Standard SMILES: COC(=O)c1ccc(OC)c(OC)c1
InChIKey: BIGQPYZPEWAPBG-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Overview

Methyl 3,4-dimethoxybenzoate has been reported in Oedera acerosa with data available.

Names & identifiers

Preferred name: Methyl 3,4-Dimethoxybenzoate
IUPAC: methyl 3,4-dimethoxybenzoate
English name: Methyl 3,4-dimethoxybenzoate
Molecular formula: C10H12O4
Molecular weight: 196.2

Names & synonyms

METHYL 3,4-DIMETHOXYBENZOATE2150-38-1Methyl veratrateBenzoic acid, 3,4-dimethoxy-, methyl esterveratric acid methyl esterUVN42ZC9BDNSC-15668DTXSID1062207EINECS 218-424-1NSC 15668AI3-20957RefChem:157399

Show more names

AKOS 219-07Methyl veratateRARECHEM AL BF 0062Vindesine Impurity 4Soluble Veratric acid3,4 - diMethoxy benzoateBioaActive Veratric acidNanoactive Veratric acid

DTXCID9036486218-424-1InChI=1/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3,4-Dimethoxybenzoic acid methyl esterVeratric acid, methyl esterMFCD00008430MethylveratrateUNII-UVN42ZC9BD

Database identifiers

CAS: 2150-38-1
PubChem CID: 16522
DTXSID: DTXSID1062207
ChEMBL: CHEMBL446736
UNII: UVN42ZC9BD
EC Number: 218-424-1
Nikkaji: J47.333B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 59 · 59-62 °C(lit.)
Boiling point: 283 °C · 283 °C(lit.)
Density: 1.2166 · 1.2166 (rough estimate)
refractive index: 1.543 · 1.5430 (estimate)
Flash point: 283 °C · 283°C
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Granular Powder
color: Brown
λmax: 292 nm · 292nm(MeOH)(lit.)
BRN: 2215244 · 2215244
LogP: 2.06 · 2.060 (est)
CAS DataBase Reference: 2150 · 2150-38-1(CAS DataBase Reference)
FDA UNII: 42 ZC9BD · UVN42ZC9BD
NIST Chemistry Reference: 3 · Benzoic acid, 3,4-dimethoxy-, methyl ester(2150-38-1)
EPA Substance Registry System: 3 · Benzoic acid, 3,4-dimethoxy-, methyl ester (2150-38-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29225090 · 29225090

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29225090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3,4-dimethoxy-, methyl ester: INACTIVE

Applications

UsesMethyl 3,4-Dimethoxybenzoate is a useful intermediate in the synthesis of veratric acid derivatives containing benzylidene-hydrazine moieties as promising tyrosinase inhibitors and free radical scavengers.