2,3,4,5-tetramethylcyclopent-2-en-1-one

• ChemBase ID: 87787
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: O=C1C(=C(C(C1C)C)C)C
• Canonical SMILES: CC1=C(C)C(=O)C(C1C)C
• InChI: InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
• InChIKey: ARUAYSANQMCCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetramethylcyclopent-2-en-1-one
• IUPAC Traditional name: 2,3,4,5-tetramethylcyclopent-2-en-1-one
• Synonyms: 2,3,4,5-Tetramethyl-2-cyclopentenone; 2,3,4,5-Tetramethyl-2-cyclopentenone, mixture of cis and trans; 2,3,4,5-Tetramethylcyclopent-2-enone 95%; 2,3,4,5-Tetramethyl-2-cyclopentenone, cis + trans; 2,3,4,5-Tetramethylcyclopent-2-enone; 2,3,4,5-四甲基-2-环戊烯酮; 2,3,4,5-四甲基-2-环戊烯酮，顺反异构体混合物; 2,3,4,5-四甲基-2-环戊烯酮, 顺式 + 反式

Database IDs

• CAS Number: 54458-61-6
• EC Number: 000-000-0
• MDL Number: MFCD00010248
• Beilstein Number: 2324088
• PubChem SID: 24856595; 24888965; 162074827
• PubChem CID: 41092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5103662
• LogD (pH = 7.4): 2.5103662
• Log P: 2.5103662
• Molar Refractivity: 42.5019 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/30 mmHg(lit.); 100°C/30mm; 99-100°C/30mm
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 0.917; 0.917 g/mL at 25 °C(lit.); 0.927 g/mL at 20 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.476; n20/D 1.476(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); 95%; 95+%
• Grade: technical
• Empirical Formula (Hill Notation): C9H14O

DETAILS

Sigma Aldrich - 274658

Packaging
5, 25 g in glass bottle