1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one

• ChemBase ID: 117053
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: c1(cc2c(cc1)CCCC2)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C13H16O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h7-9H,2-6H2,1H3
• InChIKey: PHNDNMUNLFAVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
• Synonyms: 1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one

Database IDs

• MDL Number: MFCD06252183
• PubChem SID: 162101932
• PubChem CID: 4085960

CALCULATED PROPERTIES

• Acid pKa: 16.827469
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6836834
• LogD (pH = 7.4): 3.6836834
• Log P: 3.6836834
• Molar Refractivity: 58.5699 cm^3
• Polarizability: 22.402895 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.321

Product Information

• Purity: 95%