6-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 53202
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1c(cc2c(c1)CC(=O)CC2)OC
• Canonical SMILES: COc1ccc2c(c1)CCC(=O)C2
• InChI: InChI=1S/C11H12O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,7H,2,4,6H2,1H3
• InChIKey: RMRKDYNVZWKAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 6-Methoxy-2-tetralone; 6-Methoxy-3,4-dihydronaphthalen-2(1H)-one; 6-Methoxy-2-tetralone; 3,4-Dihydro-6-methoxynaphthalen-2(1H)-one; 6-METHOXY-2-TETRALONE; 6-Methoxy-3,4-dihydro-2(1H)-naphthalenone; 6-甲氧基-2-四氢萘酮; 6-甲氧基-2-四氢萘酮; 6-甲氧基-3,4-二氢-2(1H)-萘酮

Database IDs

• CAS Number: 2472-22-2
• EC Number: 219-592-9
• MDL Number: MFCD00001729
• Beilstein Number: 513418
• PubChem SID: 24851090; 162057965
• PubChem CID: 75582

CALCULATED PROPERTIES

• Acid pKa: 15.414314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0886111
• LogD (pH = 7.4): 2.0886111
• Log P: 2.0886111
• Molar Refractivity: 50.6448 cm^3
• Polarizability: 19.547794 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-37 °C; 33-35°C; ca 35°C
• Boiling Point: 114-116°C/0.2mm; 114-116°C/0.2mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Refractive Index: 1.5610; 1.5645; n20/D 1.5645(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%; tech. 90%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 184063

Packaging
1, 5 g in glass bottle
250 mg in glass bottle