5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 89528
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: O=C1c2cc(cc(c2CCC1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CCC2
• InChI: InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
• InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5,7-Dimethyl-1-tetralone; 5,7-DIMETHYL-1-TETRALONE; 5,7-Dimethyl-1-tetralone; 3,4-Dihydro-5,7-dimethylnaphthalen-1(2H)-one; 5,7-二甲基-1-萘满酮

Database IDs

• CAS Number: 13621-25-5
• EC Number: 237-104-2
• MDL Number: MFCD00001694
• PubChem SID: 24850258; 162076408
• PubChem CID: 83619

CALCULATED PROPERTIES

• Acid pKa: 16.74664
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3079674
• LogD (pH = 7.4): 3.3079674
• Log P: 3.3079674
• Molar Refractivity: 54.4091 cm^3
• Polarizability: 20.556763 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.); 48-50°C
• Boiling Point: 98-100 °C/0.2 mmHg(lit.); 98-100°C/0.2mm
• Flash Point: >113 °C; >113°C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14O

DETAILS

MP Biomedicals - 05202762

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 168971

Packaging
10 g in glass bottle