4,4-Dimethylcyclohexanone

CAS

4255-62-3

Catalog Number

ACM4255623

Category

Other Products

Molecular Weight

126.1962

Molecular Formula

C₈H₁₄O

MSDS COA Spec Sheet

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Specification

Synonyms

4,4-Dimethylcyclohexanone, Cyclohexanone, 4,4-dimethyl-, 663654_ALDRICH, CID138166, 4255-62-3

IUPAC Name

4,4-dimethylcyclohexan-1-one

Canonical SMILES

CC1(CCC(=O)CC1)C

InChI Key

PXQMSTLNSHMSJB-UHFFFAOYSA-N

Boiling Point

170.595ºC at 760 mmHg

Melting Point

41-45ºC

Flash Point

137 °F

Density

0.893g/cm³

Exact Mass

126.10400

Hazard Statements

F,Xi

H-Bond Acceptor

H-Bond Donor

Safety Description

16-26

Upstream Synthesis Route 1

1073-13-8

932-01-4
5020-09-7
4255-62-3

Reference: [1] Tetrahedron, 1980, vol. 36, p. 1937 - 1942
[2] European Journal of Organic Chemistry, 2000, # 9, p. 1793 - 1797

Upstream Synthesis Route 2

590-66-9

2979-19-3
1193-46-0
932-01-4
767-12-4
1193-47-1
4255-62-3

Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 50, p. 15833 - 15842

Upstream Synthesis Route 3

932-01-4

4255-62-3

Reference: [1]Justus Liebigs Annalen der Chemie,1913,vol. 401,p. 313
Justus Liebigs Annalen der Chemie,1915,vol. 409,p. 164

Downstream Synthesis Route 1

4255-62-3

932-01-4

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2365 - 2369

Downstream Synthesis Route 2

4255-62-3

75620-63-2

Reference: [1]Current Patent Assignee: ROCHE HOLDING AG - US2007/185113, 2007, A1
Location in patent: Page/Page column 15
[2]Corey
[Journal of the American Chemical Society, 1953, vol. 75, p. 2301,2303]
[3]Habala, Ladislav; Dworak, Claudia; Nazarov, Alexey A.; Hartinger, Christian G.; Abramkin, Sergey A.; Arion, Vladimir B.; Lindner, Wolfgang; Galanski, Markus; Keppler, Bernhard K.
[Tetrahedron, 2008, vol. 64, # 1, p. 137 - 146]