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

• ChemBase ID: 146539
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CC1CCc2ccccc2C1=O
• Canonical SMILES: CC1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3
• InChIKey: GANIBVZSZGNMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 2-Methyl-1-tetralone; 2-Methyl-1,2,3,4-tetrahydro-1-naphthalenone; 1-Oxo-2-methyl-1,2,3,4-tetrahydronaphthalene; 2-Methyl-1-tetralone; 2-Methyl-3,4-dihydro-2H-naphthalen-1-one; 2-Methyl-.alpha.-tetralone; 3,4-Dihydro-2-methyl-1(2H)-naphthalenone; 2-Methyl-1-tetralone; 2-methyl-1,2,3,4-tetrahydronaphthalen-1-one; 2-甲基-1-四氢萘酮

Database IDs

• CAS Number: 1590-08-5
• EC Number: 216-461-8
• MDL Number: MFCD00001690
• PubChem SID: 162240733; 24850029
• PubChem CID: 102650

CALCULATED PROPERTIES

• Acid pKa: 17.215714
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.824111
• LogD (pH = 7.4): 2.824111
• Log P: 2.824111
• Molar Refractivity: 48.9012 cm^3
• Polarizability: 18.869738 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Boiling Point: 127-131 °C/12 mmHg(lit.); 129°C/12mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.057 g/mL at 25 °C(lit.); 1.058
• Refractive Index: 1.5520; n20/D 1.5535(lit.)
• Hydrophobicity(logP): 2.644

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H12O

DETAILS

Sigma Aldrich - 163228

Packaging
2.5, 10 g in glass bottle