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

• ChemBase ID: 67393
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)CCCc2c(cccc12)OC
• Canonical SMILES: COc1cccc2c1CCCC2=O
• InChI: InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3
• InChIKey: BRCPWISABURVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Methoxy-3,4-dihydronaphthalenone; 5-methoxy-3,4-dihydronaphthalen-1(2H)-one; 5-Methoxy-1-tetralone; 5-甲氧基-1-萘满酮; 5-甲氧基-1-四氢萘酮

Database IDs

• CAS Number: 33892-75-0
• EC Number: 251-723-5
• MDL Number: MFCD00001692
• Beilstein Number: 2047383
• PubChem SID: 24883962; 24847133; 162033128
• PubChem CID: 36620

CALCULATED PROPERTIES

• Acid pKa: 16.520344
• 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: 19.529663 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91°C; 87-91 °C; 87-91 °C(lit.)
• Boiling Point: 160-162 °C/7 mmHg(lit.); 160-162°C/7mm

Safety Information

• Storage Warning: IRRITANT
• RTECS: QK4800000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 113115

Packaging
1, 5 g in glass bottle
25 g in poly bottle