Cyclohexa-1,3-diene

CAS Number: 592-57-4

Molecular Formula: C6H8

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About Cyclohexa-1,3-diene

1,3-Cyclohexadiene (CAS 592-57-4) serves as a critical reactive scaffold within the domestic API intermediates market, where its specialized use in Diels-Alder cycloadditions allows US-based CDMOs to synthesize complex natural products and heterocyclic frameworks with a Pharma/API purity of 99% for high-stakes therapeu...

Cyclohexa-1,3-diene Specifications

CAS Number

592-57-4

Molecular Formula

C6H8

Molecular Weight

80.13 g/mol

IUPAC Name

Cyclohexa-1,3-diene

Canonical SMILES

C1CC=CC=C1.C1CC=CC=C1

InChI Key

MGNZXYYWBUKAII-UHFFFAOYSA-N

InChI

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

PubChem CID

11605

EINECS Number

209-764-1

MDL Number

MFCD00001532

HSN No

29021990

CAS Number

592-57-4

Molecular Formula

C6H8

Molecular Weight

80.13 g/mol

IUPAC Name

Cyclohexa-1,3-diene

Canonical SMILES

C1CC=CC=C1.C1CC=CC=C1

InChI Key

MGNZXYYWBUKAII-UHFFFAOYSA-N

InChI

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

PubChem CID

11605

EINECS Number

209-764-1

MDL Number

MFCD00001532

HSN No

29021990

Molecular Weight

80.13 g/mol

Boiling Point

80 °C

Density

0.841 g/mL at 25 °C

PSA

0 Å²

Average mass

80.13 g/mol

Monoisotopic mass

80.062600255 Da

Molar mass

80.13 g/mol

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

Flam. Liq. 2 (100%), Skin Irrit. 2 (97.7%), Eye Irrit. 2 (97.7%), and STOT SE 3 (100%)

Organic Synthesis Building Block

Cyclohexa-1,3-diene serves as a versatile reactive diene and essential building block in Diels-Alder cycloaddition reactions for the construction of complex cyclic and polycyclic frameworks in the synthesis of pharmaceuticals, agrochemicals, and natural products

Chemical Intermediate

It is utilized as a precursor in the production of various functionalized molecules, including (diene)iron tricarbonyl complexes, benzene derivatives, and specialized carbocyclic scaffolds for medicinal chemistry

Research and Analytical Reagent

This compound is employed in proteomics research, living anionic polymerization to form polycyclohexadiene, and as a hydrogen donor in transfer hydrogenation processes.