157996
1,3-Cycloheptadiene
95%
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About This Item
Empirical Formula (Hill Notation):
C7H10
CAS Number:
Molecular Weight:
94.15
Beilstein:
1847604
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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
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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.
Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Asp. Tox. 1 - Flam. Liq. 2
Storage Class Code
3 - Flammable liquids
WGK
WGK 3
Flash Point(F)
51.8 °F - closed cup
Flash Point(C)
11 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
危险化学品
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B Andes Hess et al.
The Journal of organic chemistry, 67(17), 6025-6033 (2002-08-17)
Density functional calculations have been carried out for [1,5] hydrogen shifts in 1,3-cycloalkadienes (cyclohexadiene, cycloheptadiene, and cyclooctadiene). The complexity of the potential surfaces of these reactions was found to increase with ring size. For 1,3-cyclohexadiene a single transition structure for
W Jiang et al.
Organic letters, 2(15), 2181-2184 (2000-08-10)
Enantiopure epoxy cycloheptenyl sulfones syn-7b and anti-7b are prepared in five high-yielding and stereospecific operations from 1, 3-cycloheptadiene. These substrates serve as effective precursors for cis- and trans-substituted tetrahydrofurans (12, 10) which are segments of the antineoplastic agent IKD-8344.
Stability and thermal rearrangement of (E,E)-1,3-cycloheptadiene and trans-bicyclo[3.2.0]hept-6-ene.
Changyong Qin et al.
The journal of physical chemistry. A, 110(5), 2034-2038 (2006-02-03)
The highly strained (E,E)-1,3-cycloheptadiene was shown to be a minimum on the potential energy surface; two structural isomers were found at the MP2 level, but multiconfiguration self-consistent field calculations show that only one is a true minimum. The isomerization of
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