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Key Documents

279951

Sigma-Aldrich

5-Methyl-1,3-cyclohexanedione

98%

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About This Item

Linear Formula:
CH3C6H7(=O)2
CAS Number:
Molecular Weight:
126.15
Beilstein:
1099692
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

Assay

98%

mp

126-130 °C (lit.)

SMILES string

CC1CC(=O)CC(=O)C1

InChI

1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3

InChI key

DMIIMPQQPXUKOO-UHFFFAOYSA-N

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Application

5-Methyl-1,3-cyclohexanedione has been used in the synthesis of:
  • racemic (±)-fawcettimine
  • 3,6-dimethyl-2-phenylsulfanyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one

Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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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Total synthesis of (+)-fawcettimine.
Xin Linghu et al.
Angewandte Chemie (International ed. in English), 46(40), 7671-7673 (2007-08-31)
Ceric ammonium nitrate (CAN)-mediated oxidative cycloaddition of 1, 3-dicarbonyls to vinyl sulfides. Application to the synthesis of evodone and avicequinone-B.
Lee YR, et al.
Bull. Korean Chem. Soc., 23(10), 1477-1480 (2002)

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