1-methyl-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 145200
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CC1c2ccccc2CCC1=O
• Canonical SMILES: O=C1CCc2c(C1C)cccc2
• InChI: InChI=1S/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3
• InChIKey: VGZQKUJGVYFKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 1-methyl-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 1-Methyl-2-tetralone; 1-甲基-2-四氢萘酮

Database IDs

• CAS Number: 4024-14-0
• EC Number: 223-690-7
• MDL Number: MFCD00001728
• PubChem SID: 24897240; 162239410
• PubChem CID: 98209

CALCULATED PROPERTIES

• Acid pKa: 15.973643
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7892685
• LogD (pH = 7.4): 2.7892685
• Log P: 2.7892685
• Molar Refractivity: 48.7561 cm^3
• Polarizability: 18.888712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C11H12O

DETAILS

Sigma Aldrich - M82906

Packaging
5 g in glass bottle