5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 151707
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1ccc(c2c1CCCC2=O)OC
• Canonical SMILES: COc1ccc(c2c1C(=O)CCC2)OC
• InChI: InChI=1S/C12H14O3/c1-14-10-6-7-11(15-2)12-8(10)4-3-5-9(12)13/h6-7H,3-5H2,1-2H3
• InChIKey: VAMWBRIIBYQTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5,8-Dimethoxy-1-tetralone; 5,8-二甲氧基-1-四氢萘酮

Database IDs

• CAS Number: 1015-55-0
• EC Number: 213-803-8
• MDL Number: MFCD03701612
• PubChem SID: 162245857; 24880515
• PubChem CID: 70546

CALCULATED PROPERTIES

• Acid pKa: 16.031363
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9657822
• LogD (pH = 7.4): 1.9657822
• Log P: 1.9657822
• Molar Refractivity: 57.2531 cm^3
• Polarizability: 22.053701 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H14O3

DETAILS

Sigma Aldrich - 569658

Packaging
1, 5 g in glass bottle