2,5-di-tert-butylcyclopenta-1,3-diene

• ChemBase ID: 152114
• Molecular Formular: C13H22
• Molecular Mass: 178.31378
• Monoisotopic Mass: 178.1721507
• SMILES: CC(C)(C)C1C=CC(=C1)C(C)(C)C
• Canonical SMILES: CC(C1C=CC(=C1)C(C)(C)C)(C)C
• InChI: InChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7-10H,1-6H3
• InChIKey: RADVPPBTEASJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylcyclopenta-1,3-diene
• IUPAC Traditional name: 2,5-di-tert-butylcyclopenta-1,3-diene
• Synonyms: Di-tert-butylcyclopentadiene; 二叔丁基环戊二烯

Database IDs

• CAS Number: 120937-44-2
• MDL Number: MFCD00674508
• Beilstein Number: 3537135
• PubChem SID: 162246259; 24861417
• PubChem CID: 3599405

CALCULATED PROPERTIES

• Acid pKa: 17.192308
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.09265
• LogD (pH = 7.4): 4.09265
• Log P: 4.09265
• Molar Refractivity: 61.3182 cm^3
• Polarizability: 23.55355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 48.2 °F; 9 °C
• Density: 0.836 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.467

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C13H22

DETAILS

Sigma Aldrich - 34655

Packaging
5 mL in glass bottle