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

• ChemBase ID: 146127
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: CC(=O)C1CCc2ccccc2C1=O
• Canonical SMILES: CC(=O)C1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C12H12O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10H,6-7H2,1H3
• InChIKey: BSELJBOMYPMBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-acetyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 2-Acetyl-1-tetralone; 2-乙酰基-1-四氢萘酮

Database IDs

• CAS Number: 17216-08-9
• EC Number: 241-259-1
• MDL Number: MFCD00001689
• PubChem SID: 24849023; 162240326
• PubChem CID: 86527

CALCULATED PROPERTIES

• Acid pKa: 9.331637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3453655
• LogD (pH = 7.4): 2.3404157
• Log P: 2.3454292
• Molar Refractivity: 54.1695 cm^3
• Polarizability: 20.767584 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.); 55-57°C
• Boiling Point: 135-142 °C/1 mmHg(lit.); 135-142°C/1mm
• Flash Point: 105 °C; 105°C(221°F); 221 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H12O2

DETAILS

Sigma Aldrich - 150371

Packaging
5, 25 g in glass bottle