7-methyl-2,3-dihydro-1H-inden-4-yl acetate

• ChemBase ID: 79378
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O(c1c2c(c(cc1)C)CCC2)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3
• InChIKey: MABWFAYFFNHAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1H-inden-4-yl acetate
• IUPAC Traditional name: 7-methyl-2,3-dihydro-1H-inden-4-yl acetate
• Synonyms: 7-methyl-2,3-dihydro-1H-inden-4-yl acetate; 4-Acetoxy-7-methylindane; 7-Methyl-4-indanyl acetate; 4-乙酰氧基 -7-甲基茚

Database IDs

• CAS Number: 175136-12-6
• MDL Number: MFCD00173682
• PubChem SID: 162044141
• PubChem CID: 2775024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1016138
• LogD (pH = 7.4): 3.1016138
• Log P: 3.1016138
• Molar Refractivity: 55.1128 cm^3
• Polarizability: 21.156542 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114°C/0.7mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%