methyl 3,5-dimethylbenzoate

• ChemBase ID: 148347
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1cc(cc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
• InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dimethylbenzoate
• IUPAC Traditional name: methyl 3,5-dimethylbenzoate
• Synonyms: Methyl 3,5-dimethylbenzoate; Methyl 3,5-dimethylbenzoate; 3,5-Dimethylbenzoic acid methyl ester; 3,5-二甲基苯甲酸甲酯

Database IDs

• CAS Number: 25081-39-4
• MDL Number: MFCD00077971
• PubChem SID: 24863065; 162242523
• PubChem CID: 32786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0035655
• LogD (pH = 7.4): 3.0035655
• Log P: 3.0035655
• Molar Refractivity: 48.1657 cm^3
• Polarizability: 18.273209 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.); 31-33°C
• Boiling Point: 239-240 °C(lit.); 239-240°C
• Flash Point: 106°C(224°F); 107 °C; 224.6 °F
• Density: 1.027; 1.027 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 370215

Packaging
5 g in glass bottle