4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde

• ChemBase ID: 15429
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(c(ccc1C=O)OC)CCCC2
• Canonical SMILES: COc1ccc(c2c1CCCC2)C=O
• InChI: InChI=1S/C12H14O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h6-8H,2-5H2,1H3
• InChIKey: ZLUFGXCLINKKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• Synonyms: 4-Methoxy-5,6,7,8-tetrahydro-1-naphthalene-carbaldehyde

Database IDs

• CAS Number: 883531-98-4
• MDL Number: MFCD06248104
• PubChem SID: 160978736
• PubChem CID: 28305717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9803312
• LogD (pH = 7.4): 2.9803312
• Log P: 2.9803312
• Molar Refractivity: 56.5874 cm^3
• Polarizability: 21.219746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false