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157996

Sigma-Aldrich

1,3-Cycloheptadiene

95%

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About This Item

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

accessory

Product No.
Description
Pricing

Pictograms

FlameHealth hazard
GHS02,GHS08

Signal Word

Danger

Hazard Statements

H225,H304

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

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Certificates of Analysis (COA)

Lot/Batch Number
BGBB6245V
08809AJ
08709AJ
07214HE
09215LD

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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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