1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

• ChemBase ID: 85751
• Molecular Formular: C17H24O
• Molecular Mass: 244.37186
• Monoisotopic Mass: 244.18271539
• SMILES: O=C(c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)C
• Canonical SMILES: CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C
• InChI: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
• InChIKey: IKTHMQYJOWTSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
• Synonyms: 1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone; 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-ethanone; 4-Acetyl-1,1-dimethyl-6-tert-butylindan; 4-Acetyl-6-tert-butyl-1,1-dimethylindan; ADBI; Crysolide; Esperone; Celestolide; Celestolide; 1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-one; 4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane

Database IDs

• CAS Number: 13171-00-1
• MDL Number: MFCD00046324
• PubChem SID: 162072867
• PubChem CID: 61585

CALCULATED PROPERTIES

• Acid pKa: 16.178307
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6707015
• LogD (pH = 7.4): 4.6707015
• Log P: 4.6707015
• Molar Refractivity: 77.0316 cm^3
• Polarizability: 29.704052 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 77-79°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - C253500

Used for fragrance compositions and perfumes with long-lasting fragrance.

REFERENCES

• Ternes, T., et al.: Sci. Total Environ., 225, 81 (1999)
• Simonich, S., et al.: Environ. Sci. Technol., 36, 2839 (2002) Metcalfe, C., et al.: Environ. Toxicol. Chem., 22, 2872 (1999)