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

• ChemBase ID: 240737
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(=O)c2c(CCC1(C)C)cccc2
• Canonical SMILES: O=C1c2ccccc2CCC1(C)C
• InChI: InChI=1S/C12H14O/c1-12(2)8-7-9-5-3-4-6-10(9)11(12)13/h3-6H,7-8H2,1-2H3
• InChIKey: XNTNPKXCRBTDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydronaphthalen-1-one
• Synonyms: 2,2-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD22565862
• PubChem SID: 164296647
• PubChem CID: 10921017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3801253
• LogD (pH = 7.4): 3.3801253
• Log P: 3.3801253
• Molar Refractivity: 53.4022 cm^3
• Polarizability: 20.715528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%