157996

1,3-Cycloheptadiene

95%

• Empirical Formula (Hill Notation): C₇H₁₀
• CAS Number: 4054-38-0
• Molecular Weight: 94.15
• Beilstein/REAXYS Number: 1847604
• EC Number: 223-762-8
• MDL number: MFCD00004155
• UNSPSC Code: 12352100
• PubChem Substance ID: 24849713
• NACRES: NA.22

Properties

• assay: 95%
• impurities: ≤3% cycloheptatriene
• refractive index: n20/D 1.498 (lit.)
• bp: 120-121 °C (lit.)
• density: 0.868 g/mL at 25 °C (lit.)
• storage temp.: 2-8°C
• SMILES string: C1CC=CC=CC1
• InChI: 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
• InChI key: GWYPDXLJACEENP-UHFFFAOYSA-N

Description

General description

1,3-Cycloheptadiene is a 1,3-cycloalkadiene. Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.

Application

1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

Safety Information

• pictograms: GHS02,GHS08
• signalword: Danger
• hcodes: H225,H304
• pcodes: P210 - P233 - P240 - P241 - P301 + P310 - P331
• Hazard Classifications: Asp. Tox. 1 - Flam. Liq. 2
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 3
• flash_point_f: 51.8 °F - closed cup
• flash_point_c: 11 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter