157996
1,3-Cycloheptadiene
95%
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About This Item
Empirical Formula (Hill Notation):
C7H10
CAS Number:
Molecular Weight:
94.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
223-762-8
Beilstein/REAXYS Number:
1847604
MDL number:
Assay:
95%
InChI key
GWYPDXLJACEENP-UHFFFAOYSA-N
InChI
1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
SMILES string
C1CC=CC=CC1
assay
95%
impurities
≤3% cycloheptatriene
Quality Level
bp
120-121 °C (lit.)
density
0.868 g/mL at 25 °C (lit.)
storage temp.
2-8°C
Related Categories
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.
signalword
Danger
hcodes
Hazard Classifications
Asp. Tox. 1 - Flam. Liq. 2
Storage Class
3 - Flammable liquids
wgk
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
Regulatory Information
危险化学品
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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
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.
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
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