4-methyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 109380
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CC1CCC(=O)c2ccccc12
• Canonical SMILES: O=C1CCC(c2c1cccc2)C
• InChI: InChI=1S/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3
• InChIKey: SRLHDEROUKFEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 4-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 4-Methyl-1-tetralone; 4-METHYL-1-TETRALONE; 4-Methyl-1,2,3,4-tetrahydro-1-naphthalenone; 4-methyl-1,2,3,4-tetrahydronaphthalen-1-one; 4-甲基-1-四氢萘酮

Database IDs

• CAS Number: 19832-98-5
• EC Number: 243-355-9
• MDL Number: MFCD00001691
• PubChem SID: 24897241; 162095052
• PubChem CID: 89232

CALCULATED PROPERTIES

• Acid pKa: 16.541101
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5681438
• LogD (pH = 7.4): 2.5681438
• Log P: 2.5681438
• Molar Refractivity: 48.8753 cm^3
• Polarizability: 18.8695 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/1 mmHg(lit.); 95°C/1mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.078; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.56(lit.)
• Hydrophobicity(logP): 2.644

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H12O

DETAILS

MP Biomedicals - 05210828

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M83007

Packaging
5 g in glass bottle