1,2,3,4-tetramethylcyclopenta-1,3-diene

• ChemBase ID: 147850
• Molecular Formular: C9H14
• Molecular Mass: 122.20746
• Monoisotopic Mass: 122.10955045
• SMILES: CC1=C(C(=C(C1)C)C)C
• Canonical SMILES: CC1=C(C)C(=C(C1)C)C
• InChI: InChI=1S/C9H14/c1-6-5-7(2)9(4)8(6)3/h5H2,1-4H3
• InChIKey: VNPQQEYMXYCAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetramethylcyclopenta-1,3-diene
• IUPAC Traditional name: 1,2,3,4-tetramethylcyclopenta-1,3-diene
• Synonyms: 1,2,3,4-Tetramethyl-1,3-cyclopentadiene; Tetramethylcyclopentadiene, mixed isomers; 1,2,3,4-四甲基-1,3-环戊二烯; 四甲基环戊二烯, 异构体混合物

Database IDs

• CAS Number: 4249-10-9
• MDL Number: MFCD00145385
• PubChem SID: 162242032; 24866570
• PubChem CID: 138163

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 2.472445
• Molar Refractivity: 42.3662 cm^3
• Polarizability: 16.166475 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 142 °C(lit.); 55-59°C/13mm
• Flash Point: 107.6 °F; 42 °C; 42°C(108°F)
• Density: 0.808; 0.808 g/mL at 25 °C(lit.)
• Refractive Index: 1.4720; n20/D 1.472(lit.)

Safety Information

• Storage Warning: Air & Moisture Sensitive
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ~85%; tech. 85%
• Empirical Formula (Hill Notation): C9H14

DETAILS

Sigma Aldrich - 424471

Other Notes
remainder mixture of isomers
Packaging
5 g in glass bottle