Products

1,3-Cyclohexanedione

Product Introduction

1,3-Cyclohexanedione Basic information

Product Name:	1,3-Cyclohexanedione
Synonyms:	Dihydro-1,3-benzenediol;NSC 57477;1,3-Cyclohexanedione, 97% 500GR;1,3-Cyclohexanedione 97%;1,3-Cyclohexanedione SynonyMs Cyclohexane-1,3-dione;1,3-Cyclohexanedione, 97+%, may cont. up to 1% NaCl;1,3-Cyclohexanedione [for HPLC Labeling];1,3-Diketocyclohexane
CAS:	504-02-9
MF:	C6H8O2
MW:	112.13
EINECS:	207-980-0
Product Categories:	ketone;Intermediates;Analytical Chemistry;Carbonyl Group Labeling Reagents for Fluorescence HPLC;Fluorescence Detection (HPLC Labeling Reagents);Isotope Labelled Compounds;cyclic compounds;HPLC Labeling Reagents;bc0001;Amidite
Mol File:	504-02-9.mol

1,3-Cyclohexanedione Chemical Properties

Melting point	101-105 °C (lit.)
Boiling point	170.05°C (rough estimate)
density	1,1 g/cm³
vapor pressure	0.018Pa at 25℃
refractive index	1.4576 (estimate)
storage temp.	Store at +2°C to +8°C.
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Powder
pka	5.26(at 25℃)
color	Pale yellow to beige
Water Solubility	soluble
Merck	14,3178
BRN	385888
LogP	0.461 at 21.4℃ and pH3.2
Surface tension	69.9mN/m at 1.01g/L and 22℃
CAS DataBase Reference	504-02-9(CAS DataBase Reference)
NIST Chemistry Reference	1,3-Cyclohexanedione(504-02-9)
EPA Substance Registry System	1,3-Cyclohexanedione (504-02-9)

Safety Information

Safety Statements	24/25
WGK Germany	3
RTECS	GV0350000
F	8-21
TSCA	Yes
HS Code	29142900

MSDS Information

Provider	Language
Dihydroresorcinol	English
SigmaAldrich	English
ACROS	English
ALFA	English

1,3-Cyclohexanedione Usage And Synthesis

Chemical Properties	pale yellow to beige powder
Uses	1,3-Cyclohexanedione is used in organic synthesis and pharmaceutical intermediates. It is the intermediate of herbicides sulcotrione and nitrosulfonone. It is also nitisinone intermediate.
Uses	1,3-Cyclohexanedione can be used as a building block in the synthesis of: 9-substituted 1,8-dioxo-xanthenes by reacting with unactivated aldehydes via aldol condensation/ Michael addition reaction. [(1,2,3-triazol-4-yl)methoxy-phenyl]-2H-indazolo[2,1-b]phthalazine-trione derivatives by treating with phthalhydrazide, aromatic propargyloxy aldehydes, and azides via a four-component condensation reaction. It can be also used to prepare 2-substituted adducts, which are important intermediates for the synthesis of ?-enaminones , polyhydroquinoline derivatives , 1,8-dioxo-dodecahydroxanthenes , spirocyclopentanols , oxathioles , and triquinanes.
Definition	ChEBI: 1,3-Cyclohexanedione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a beta-diketone and a cyclohexanedione.
Synthesis Reference(s)	The Journal of Organic Chemistry, 30, p. 3206, 1965 DOI: 10.1021/jo01020a506
Purification Methods	Crystallise the dione from benzene. Dissolve ~50g of the diol in 140mL of C6H6 under N2, cool, collect the solid and dry it in a vacuum desiccator overnight. It is unstable and should be stored under N2 or Ar at ~0o. [Thompson Org Synth Coll Vol III 278 1955, Beilstein 7 IV 1985.]

1,3-Cyclohexanedione Preparation Products And Raw materials

Raw materials

Resorcinol

Preparation Products

2-Oxo-(2H)-furo(2,3-h)-1-benzopyran-->Ondansetron-->Sethoxydim-->5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE-->1,2,3,9-Tetrahydro-4(H)-carbazol-4-one-->3-METHOXY-2-CYCLOHEXEN-1-ONE-->4-acetylbutyric acid-->3-ETHOXY-2-CYCLOHEXEN-1-ONE-->3-AMINO-2-CYCLOHEXEN-1-ONE-->4-Aza-5a-androstan-1-ene-3-one-17b-carboxylic acid-->6,7-Dihydro-4(5H)-benzofuranone-->2-(2-OXO-2-PHENYL-ETHYL)-CYCLOHEXANE-1,3-DIONE-->2-((3-OXOCYCLOHEX-1-ENYL)AMINO)BENZENECARBONITRILE-->2H-3,7a-Methanobenzofuran-4(5H)-one, tetrahydro-

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