methyl 4-hydroxy-3-methoxybenzoate

• ChemBase ID: 6314
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(ccc(c(c1)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
• InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: methyl vanillate; vanillate
• Synonyms: VANILLATE; Methyl 4-hydroxy-3-methoxybenzoate; Methyl vanillate; Methyl 4-hydroxy-3-methoxybenzoate; Methyl vanillate; Vanillic acid methyl ester; 4-羟基-3-甲氧基苯甲酸甲酯; 香草酸甲酯; 香子兰酸甲酯

Database IDs

• CAS Number: 3943-74-6
• EC Number: 223-525-9
• MDL Number: MFCD00008438
• Beilstein Number: 1369113
• PubChem SID: 24848233; 160969696; 24902051
• PubChem CID: 19844
• Council of Europe Number: 2305
• Flavis Number: 9.799

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5153489
• LogD (pH = 7.4): 1.5047204
• Log P: 1.5154862
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.916227 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.12
• LOG S: -1.71
• Solubility (Water): 3.57e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 62-66°C; 64-67 °C(lit.); 64-67°C
• Boiling Point: 285-287 °C(lit.); 285-287°C; 285-287°C

Safety Information

• RTECS: DH2430000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 98%; 99%
• Grade: Halal; Kosher
• Linear Formula: HOC6H3(OCH3)CO2CH3

DETAILS

DrugBank - DB08711

Drug information: experimental

Sigma Aldrich - W510319

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle

Sigma Aldrich - 138126

Packaging
25, 100 g in poly bottle