2-butyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 151390
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: CCCCC1Cc2ccccc2C1=O
• Canonical SMILES: CCCCC1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C13H16O/c1-2-3-6-11-9-10-7-4-5-8-12(10)13(11)14/h4-5,7-8,11H,2-3,6,9H2,1H3
• InChIKey: AWYXNIWXOXKRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-butyl-2,3-dihydroinden-1-one
• Synonyms: 2-Butyl-1-indanone; 2-丁基-1-茚酮

Database IDs

• CAS Number: 76937-26-3
• MDL Number: MFCD01863497
• PubChem SID: 24870011; 162245544
• PubChem CID: 3404327

CALCULATED PROPERTIES

• Acid pKa: 17.181322
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7132483
• LogD (pH = 7.4): 3.7132483
• Log P: 3.7132483
• Molar Refractivity: 58.1032 cm^3
• Polarizability: 22.561724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98 °C/0.5 mmHg(lit.)
• Density: 1.002 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.531(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H16O

DETAILS

Sigma Aldrich - 462845

Packaging
1 g in glass bottle