1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 269996
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(cc2c(cc1O)CCCC2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2CCCCc2cc1O
• InChI: InChI=1S/C12H14O2/c1-8(13)11-6-9-4-2-3-5-10(9)7-12(11)14/h6-7,14H,2-5H2,1H3
• InChIKey: LNZONKXKXBWZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
• Synonyms: 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one; 1-(3-Hydroxy-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone

Database IDs

• CAS Number: 40420-05-1
• MDL Number: MFCD06658290
• PubChem SID: 164325906
• PubChem CID: 10943271

CALCULATED PROPERTIES

• Acid pKa: 9.514222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3295405
• LogD (pH = 7.4): 3.3262792
• Log P: 3.3295822
• Molar Refractivity: 55.9239 cm^3
• Polarizability: 21.146975 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%