1,3-Cyclohexanedione
- Iupac Name：cyclohexane-1,3-dione
- CAS No.: 504-02-9
- Molecular Weight：112.12652
- Modify Date.: 2022-10-26 21:49
- Introduction: pale yellow to beige powder
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1. Names and Identifiers
- 1.1 Name
- 1,3-Cyclohexanedione
- 1.2 Synonyms
1,3-Cyclohexanedione SynonyMs Cyclohexane-1,3-dione 1,3-Cyclohexanedione [for HPLC Labeling] 1,3-Diketocyclohexane cyclohexane-1,3-dione Dihydro-1,3-benzenediol Dihydroresorcinol EINECS 207-980-0 MFCD00001585 NSC 57477
- 1.3 CAS No.
- 504-02-9
- 1.4 CID
- 10434
- 1.5 EINECS(EC#)
- 207-980-0
- 1.6 Molecular Formula
- C6H8O2 (isomer)
- 1.7 Inchi
- InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
- 1.8 InChkey
- HJSLFCCWAKVHIW-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1CC(=O)CC(=O)C1
- 1.10 Isomers Smiles
- C1CC(=O)CC(=O)C1
2. Properties
- 2.1 Density
- 1.1
- 2.1 Melting point
- 101-105℃
- 2.1 Boiling point
- 235.1 °C at 760 mmHg
- 2.1 Refractive index
- 1.473?
- 2.1 Flash Point
- 85.7 °C
- 2.1 Precise Quality
- 112.05200
- 2.1 PSA
- 34.14000
- 2.1 logP
- 0.69860
- 2.1 Appearance
- white powder
- 2.2 Storage
- Keep Cold. Light Sensitive.
- 2.3 Chemical Properties
- pale yellow to beige powder
- 2.4 Color/Form
- Pale yellow to beige
- 2.5 pKa
- 5.26(at 25℃)
- 2.6 Water Solubility
- soluble
- 2.7 Stability
- Stable under normal temperatures and pressures.
- 2.8 StorageTemp
- Store at +2°C to +8°C.
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: A cyclohexanedione carrying oxo substituents at positions 1 and 3.
- 3.2 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 Preparation Products
- 3.3 Usage
- Nitisinone intermediate.
4. Safety and Handling
- 4.1 Risk Statements
- S24/25
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- 25kgs
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- GV0350000
- 4.1 Safety
-
Safety Information of 1,3-Cyclohexanedione (CAS NO.504-02-9):
Safety Statements : 24/25?
S24/25:Avoid contact with skin and eyes.
WGK Germany : 3
RTECS : GV0350000
F : 8-21
- 4.2 Specification
-
?1,3-Cyclohexanedione , its CAS NO. is 504-02-9, the synonyms are 1,3-Benzenediol, dihydro- ; Resorcinol, dihydro- ;? 1,3-Cyclohexanone ; AI3-11062 ; Cyclohexane-1,3-dione ; Dihydroresorcinol .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Serious eye damage, Category 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H318 Causes serious eye damage H412 Harmful to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
504-02-9Total: 8 Synthesis Route
8. Other Information
- 8.0 Merck
- 14,3178
- 8.1 BRN
- 385888
- 8.2 Chemical Properties
- pale yellow to beige powder
- 8.3 Uses
- Nitisinone intermediate.
- 8.4 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.
- 8.5 Usage
- It is used as a nitisinone intermediate.
9. Computational chemical data
- Molecular Weight: 112.12652g/mol
- Molecular Formula: C6H8O2
- Compound Is Canonicalized: True
- XLogP3-AA: 0
- Exact Mass: 112.052429494
- Monoisotopic Mass: 112.052429494
- Complexity: 113
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 34.1
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEICgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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