ethyl 3,5-dimethylbenzoate

• ChemBase ID: 301922
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCOC(=O)c1cc(cc(c1)C)C
• Canonical SMILES: CCOC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14O2/c1-4-13-11(12)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
• InChIKey: IHAAVLXHNOZMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethylbenzoate
• IUPAC Traditional name: ethyl 3,5-dimethylbenzoate
• Synonyms: 3,5-Dimethylbenzoic acid ethyl ester; Ethyl 3,5-dimethylbenzoate; 3,5-二甲基苯甲酸乙酯

Database IDs

• CAS Number: 21239-29-2
• EC Number: 244-286-7
• MDL Number: MFCD00015440
• Beilstein Number: 2088978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3603735
• LogD (pH = 7.4): 3.3603735
• Log P: 3.3603735
• Molar Refractivity: 52.9143 cm^3
• Polarizability: 20.115702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/10mm
• Flash Point: 92°C(197°F)
• Density: 1.113
• Refractive Index: 1.5090

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227

Product Information

• Purity: 98+%