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

• ChemBase ID: 91096
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O=C1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
• InChIKey: MNALUTYMBUBKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-Methoxy-1-tetralone; 3,4-Dihydro-6-methoxynaphthalen-1(2H)-one 98%; 6-Methoxy-1-tetralone; 6-methoxy-3,4-dihydronaphthalen-1(2H)-one; 6-METHOXY-1-TETRALONE; 6-甲氧基-1-萘满酮; 6-甲氧基-1-四氢萘酮

Database IDs

• CAS Number: 1078-19-9
• EC Number: 214-078-0
• MDL Number: MFCD00001695
• Beilstein Number: 972739
• Merck Index: 146000
• PubChem SID: 24896745; 162077800
• PubChem CID: 14112

CALCULATED PROPERTIES

• Acid pKa: 16.876513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1234534
• LogD (pH = 7.4): 2.1234534
• Log P: 2.1234534
• Molar Refractivity: 50.7899 cm^3
• Polarizability: 19.52892 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 77-79 °C; 77-79 °C(lit.); 77-80°C
• Boiling Point: 171 °C/11 mmHg(lit.); 171°C/11mm; 171°C/11mm

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05212492

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151633

Crystalline
Purity: 99%

Sigma Aldrich - M25589

Packaging
25, 100 g in poly bottle