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

• ChemBase ID: 144879
• Molecular Formular: C11H18
• Molecular Mass: 150.26062
• Monoisotopic Mass: 150.14085058
• SMILES: CCC1C(=C(C(=C1C)C)C)C
• Canonical SMILES: CCC1C(=C(C(=C1C)C)C)C
• InChI: InChI=1S/C11H18/c1-6-11-9(4)7(2)8(3)10(11)5/h11H,6H2,1-5H3
• InChIKey: MXYDFFLUOPTQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
• IUPAC Traditional name: 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
• Synonyms: Ethyl-tetramethylcyclopentadiene; 乙基-四甲基环戊二烯

Database IDs

• CAS Number: 57693-77-3
• MDL Number: MFCD00012026
• Beilstein Number: 2349373
• PubChem SID: 24855896; 162239091
• PubChem CID: 585272

CALCULATED PROPERTIES

• Acid pKa: 16.900917
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.204033
• LogD (pH = 7.4): 3.204033
• Log P: 3.204033
• Molar Refractivity: 51.5158 cm^3
• Polarizability: 19.85991 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/5 mmHg(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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: 97%
• Empirical Formula (Hill Notation): C11H18

DETAILS

Sigma Aldrich - 263931

Packaging
1, 5 g in glass bottle