tetramethylcyclobutane-1,3-dione

• ChemBase ID: 146809
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CC1(C(=O)C(C1=O)(C)C)C
• Canonical SMILES: O=C1C(C)(C)C(=O)C1(C)C
• InChI: InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3
• InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylcyclobutane-1,3-dione
• IUPAC Traditional name: tetramethylcyclobutane-1,3-dione
• Synonyms: Tetramethylcyclobutane-1,3-dione; Tetramethyl-1,3-cyclobutanedione; 四甲基环丁烷-1,3-二酮; 四甲基-1,3-环丁二酮

Database IDs

• CAS Number: 933-52-8
• EC Number: 213-269-6
• MDL Number: MFCD00001331
• PubChem SID: 24900013; 162241001
• PubChem CID: 13617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.641709
• LogD (pH = 7.4): 2.641709
• Log P: 2.641709
• Molar Refractivity: 37.9414 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C; 114-116 °C(lit.)
• Boiling Point: 120-122°C/150mm; 95-159 °C/750 mmHg(lit.)

Safety Information

• RTECS: GU1775000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)4C4(=O)2

DETAILS

Sigma Aldrich - T21008

Packaging
5 g in glass bottle