1,2,3,4-tetramethyl-5-propylcyclopenta-1,3-diene

• ChemBase ID: 141718
• Molecular Formular: C12H20
• Molecular Mass: 164.2872
• Monoisotopic Mass: 164.15650064
• SMILES: CCCC1C(=C(C(=C1C)C)C)C
• Canonical SMILES: CCCC1C(=C(C(=C1C)C)C)C
• InChI: InChI=1S/C12H20/c1-6-7-12-10(4)8(2)9(3)11(12)5/h12H,6-7H2,1-5H3
• InChIKey: SQGUQDKNIMNMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetramethyl-5-propylcyclopenta-1,3-diene
• IUPAC Traditional name: 1,2,3,4-tetramethyl-5-propylcyclopenta-1,3-diene
• Synonyms: Tetramethyl(n-propyl)cyclopentadiene; 四甲基(正丙基)环戊二烯

Database IDs

• CAS Number: 64417-12-5
• MDL Number: MFCD00145386
• PubChem SID: 162235952
• PubChem CID: 45925711

CALCULATED PROPERTIES

• Acid pKa: 16.82518
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6486015
• LogD (pH = 7.4): 3.6486015
• Log P: 3.6486015
• Molar Refractivity: 56.1168 cm^3
• Polarizability: 21.70671 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged in ampoules
• Flash Point: 160 °F; 71 °C
• Density: 0.811 g/mL at 25 °C
• Refractive Index: n20/D 1.474

Safety Information

• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20

DETAILS

Sigma Aldrich - 697877

Packaging
1 g in glass bottle