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

• ChemBase ID: 92459
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O=C1Cc2c(cccc2CC1)OC
• Canonical SMILES: COc1cccc2c1CC(=O)CC2
• InChI: InChI=1S/C11H12O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h2-4H,5-7H2,1H3
• InChIKey: BTYBORAHYUCUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 8-methoxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 8-Methoxy-2-tetralone; 8-Methoxy-3,4-dihydronaphthalen-2(1H)-one 97%; 8-Methoxy-2-tetralone; 8-Methoxy-3,4-dihydro-1H-naphthalen-2-one; 8-甲氧基-3,4-二氢-1H-2-萘酮

Database IDs

• CAS Number: 5309-19-3
• MDL Number: MFCD06411220
• PubChem SID: 162079157; 24877555
• PubChem CID: 4136021

CALCULATED PROPERTIES

• Acid pKa: 14.801834
• 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: 19.547987 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-55 °C(lit.); 48-55°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 535451

Packaging
1, 5 g in glass bottle