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Sigma-Aldrich

1,4-Cyclohexadiene

purum, ≥97.0% (GC)

Synonym(s):

1,4-Dihydrobenzene

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About This Item

Empirical Formula (Hill Notation):
C6H8
CAS Number:
628-41-1
Molecular Weight:
80.13
Beilstein:
1900733
EC Number:
211-043-1
MDL number:
MFCD00001535
UNSPSC Code:
12352100
PubChem Substance ID:
57648333
NACRES:
NA.22

grade

purum

Quality Level

200

Assay

≥97.0% (GC)

form

liquid

contains

~0.2% 2,6-di-tert-butyl-4-methylphenol as stabilizer

refractive index

n20/D 1.472 (lit.)
n20/D 1.473

bp

88-89 °C (lit.)

density

0.847 g/mL at 25 °C (lit.)

SMILES string

C1C=CCC=C1

InChI

1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2

InChI key

UVJHQYIOXKWHFD-UHFFFAOYSA-N

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General description

1,4-Cyclohexadiene is an effective hydrogen donor for catalytic hydrogenation reaction. The interaction between graphene segments and 1,4-cyclohexadiene was stuided using density-functional tight-binding (DFTB) method.

Application

1,4-Cyclohexadiene (1,4-CHD) was used to study the formation of parent ion from heavy fragmentation of 1,4-CHD on irradiation with a high-intensity laser pulse.

Other Notes

Reagent for selectively cleaving benzyl esters in the presence of benzyl ethers by catalytic H-transfer

Pictograms

FlameHealth hazard
GHS02,GHS08

Signal Word

Danger

Hazard Statements

H225,H340,H350,H373

Hazard Classifications

Carc. 1A - Flam. Liq. 2 - Muta. 1B - STOT RE 2

Target Organs

Blood

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

19.4 °F - closed cup

Flash Point(C)

-7 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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A.M. Felix et al.
The Journal of Organic Chemistry, 43, 4194-4194 (1978)
A key factor in parent and fragment ion formation on irradiation with an intense femtosecond laser pulse.
Chemical Physics Letters, 563-570 null
Rapid removal of protecting groups from peptides by catalytic transfer hydrogenation with 1, 4-cyclohexadiene.
The Journal of Organic Chemistry, 43(21), 4194-4196 (1978)
Kyung-Bin Cho et al.
Chemistry (Weinheim an der Bergstrasse, Germany), 18(33), 10444-10453 (2012-06-21)
The experimentally measured bimolecular reaction rate constant, k(2), should in principle correlate with the theoretically calculated rate-limiting free energy barrier, ΔG(≠), through the Eyring equation, but it fails quite often to do so due to the inability of current computational
Enrico Tapavicza et al.
Physical chemistry chemical physics : PCCP, 13(47), 20986-20998 (2011-10-25)
We investigate the photodynamics of vitamin D derivatives by a fully analytical implementation of the linear response time-dependent density functional theory surface hopping method (LR-TDDFT-SH). Our study elucidates the dynamics of the processes involved in vitamin D formation at the
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