ethyl 2-(3,5-dimethylphenyl)acetate

• ChemBase ID: 88041
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(Cc1cc(cc(c1)C)C)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H16O2/c1-4-14-12(13)8-11-6-9(2)5-10(3)7-11/h5-7H,4,8H2,1-3H3
• InChIKey: ZGLFZLKBBSUQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dimethylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3,5-dimethylphenyl)acetate
• Synonyms: Ethyl 3,5-dimethylphenylacetate; 3,5-Dimethylphenylacetic acid ethyl ester; Ethyl 3,5-dimethylphenylacetate; Ethyl 2-(3,5-dimethylphenyl)acetate; 3,5-二甲基苯基乙酸乙酯

Database IDs

• CAS Number: 105337-18-6
• MDL Number: MFCD00082645
• Beilstein Number: 2576084
• PubChem SID: 162075081
• PubChem CID: 7021465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.140539
• LogD (pH = 7.4): 3.140539
• Log P: 3.140539
• Molar Refractivity: 56.9657 cm^3
• Polarizability: 21.985376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139°C/15mm; 138-139°C/15mm
• Refractive Index: 1.4980

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%; 98+%