1,2,3,4-tetrahydro(4a,5,6,7,8,8a-13C6)naphthalen-1-one

• ChemBase ID: 178450
• Molecular Formular: C10H10O
• Molecular Mass: 152.14172903
• Monoisotopic Mass: 152.09329397
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)C(=O)CCC2
• Canonical SMILES: O=C1CCC[13c]2[13c]1[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2/i1+1,2+1,4+1,6+1,8+1,9+1
• InChIKey: XHLHPRDBBAGVEG-WPLMEGAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydro(4a,5,6,7,8,8a-^1^3C₆)naphthalen-1-one
• IUPAC Traditional name: 3,4-dihydro(4a,5,6,7,8,8a-^1^3C₆)-2H-naphthalen-1-one
• Synonyms: 1,2,3,4-Tetrahydro-1-oxonaphthalene-13C6; 1,2,3,4-Tetrahydronaphthalen-1-one-13C6; 1-Oxo-1,2,3,4-tetrahydronaphthalene-13C6; 1-Oxotetralin-13C6; 1-Tetralone-13C6; 3,4-Dihydro-1-naphthalenone-13C6; 3,4-Dihydro-2H-naphthalen-1-one-13C6; 3,4-Dihydronaphthalen-1-one-13C6; Benzocyclohexan-1-one-13C6; α-Tetralone-13C6

Database IDs

• CAS Number: 189811-58-3
• PubChem SID: 164234360
• PubChem CID: 71752486

CALCULATED PROPERTIES

• Acid pKa: 16.697168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2811246
• LogD (pH = 7.4): 2.2811246
• Log P: 2.2811246
• Molar Refractivity: 44.3267 cm^3
• Polarizability: 17.024166 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: Yellow Oil