methyl 3-methoxy-4-methylbenzoate

• ChemBase ID: 65457
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1cc(c(cc1)C)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)C
• InChI: InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
• InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-methylbenzoate
• IUPAC Traditional name: methyl 3-methoxy-4-methylbenzoate
• Synonyms: Methyl 3-methoxy-4-methylbenzoate; Methyl 3-methoxy-4-methylbenzoate; 3-Methoxy-4-methylbenzoic acid methyl ester; Methyl 3-methoxy-p-toluate; 3-甲氧基-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 3556-83-0
• EC Number: 000-000-0
• MDL Number: MFCD00082710
• Beilstein Number: 1948339
• PubChem SID: 24877615; 162031196
• PubChem CID: 591123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3324728
• LogD (pH = 7.4): 2.3324728
• Log P: 2.3324728
• Molar Refractivity: 49.5877 cm^3
• Polarizability: 19.035639 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 46 °C; 42-46°C; 47-50°C; 50-54 °C(lit.)
• Boiling Point: 119-120°C/1mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Refractive Index: 1.5295

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95+%; 96%; 98%
• Linear Formula: CH3OC6H3(CH3)CO2CH3

DETAILS

Sigma Aldrich - 528781

Packaging
25 g in glass bottle