6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde

• ChemBase ID: 15452
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(c(cc2c(c1)CCC2)OCC)C=O
• Canonical SMILES: CCOc1cc2CCCc2cc1C=O
• InChI: InChI=1S/C12H14O2/c1-2-14-12-7-10-5-3-4-9(10)6-11(12)8-13/h6-8H,2-5H2,1H3
• InChIKey: DGWSPLWUFBLCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde
• IUPAC Traditional name: 6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde
• Synonyms: 6-Ethoxy-5-indanecarbaldehyde

Database IDs

• CAS Number: 876717-50-9
• MDL Number: MFCD06247351
• PubChem SID: 160978759
• PubChem CID: 3159686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8925705
• LogD (pH = 7.4): 2.8925705
• Log P: 2.8925705
• Molar Refractivity: 56.735 cm^3
• Polarizability: 21.219725 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false