5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 68656
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(=O)CCc2cc(c(cc12)OC)OC
• Canonical SMILES: COc1cc2C(=O)CCc2cc1OC
• InChI: InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3
• InChIKey: IHMQOBPGHZFGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2,3-dihydroinden-1-one
• Synonyms: 5,6-Dimethoxy-1-indanone; 5,6-Dimethoxyindan-1-one 98%; 5,6-dimethoxy-2,3-dihydro-1H-inden-1-one; 5,6-Dimethoxy-indan-1-one; 5,6-Dimethoxy-1-indanone; 5,6-二甲氧基-1-茚满酮; 5,6-二甲氧基-1-茚酮

Database IDs

• CAS Number: 2107-69-9
• EC Number: 218-287-8
• MDL Number: MFCD00003790
• Beilstein Number: 1241095
• PubChem SID: 162034386; 24848829; 24864179
• PubChem CID: 75018

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5212134
• Log P: 1.5212135
• Molar Refractivity: 52.6521 cm^3
• Polarizability: 20.215563 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.26813
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5212135

PROPERTIES

Physical Property

• Melting Point: 118-120 °C; 118-120 °C(lit.); 118-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O3

DETAILS

Sigma Aldrich - 147826

Packaging
25 g in poly bottle
5 g in glass bottle