methyl 2-methoxy-5-methylbenzoate

• ChemBase ID: 142256
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Cc1ccc(c(c1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
• InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-5-methylbenzoate
• IUPAC Traditional name: methyl 2-methoxy-5-methylbenzoate
• Synonyms: Methyl 2-methoxy-5-methylbenzoate; 2-甲氧基-5-甲基苯甲酸甲酯

Database IDs

• CAS Number: 63113-79-1
• MDL Number: MFCD06411343
• PubChem SID: 162236486; 24883336
• PubChem CID: 10241396

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: 19.03635 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-131 °C/22 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.1281 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5310(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(CH3)CO2CH3

DETAILS

Sigma Aldrich - 644412

Packaging
5 g in glass bottle