1,2-Cyclohexanedione
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Basic information
- CAS
30581-70-5- Standard SMILES
O=C1CCCCC1=O- InChIKey
OILAIQUEIWYQPH-UHFFFAOYSA-N- Molecular formula
- C6H8O2
- Average molar mass
- 112.13 g/mol
- Monoisotopic mass
- 112.0524295
Overview
Cyclohexane-1,2-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 2.
Names & identifiers
- Preferred name
- 1,2-Cyclohexanedione
- IUPAC
- cyclohexane-1,2-dione
- English name
- 1,2-Cyclohexanedione
- Molecular formula
- C6H8O2
- Molecular weight
- 112.13
Names & synonyms
1,2-CYCLOHEXANEDIONECyclohexane-1,2-dione765-87-71,2-Dioxocyclohexane75C1OVW0FJNSC-32950NSC-627435DTXSID6061101CHEBI:41674RefChem:411468DTXCID3047893212-155-3
Show more names
Cyclohexane-1,2-dione 98%1,2-CycLAKOS 197AI3-25042NSC 32950BRN 0507419DIHYDROCATECHOL
Cyclohexanedione1,2-CyclohexadioneMFCD00001648Cyclohexan-1,2-dioneNSC6274351,2-CYCLOHEXANEDIONE,KETONE FORM1,2-cyclohexandioneCCRIS 6296
Database identifiers
- CAS
30581-70-5、765-87-7- PubChem CID
- 13006
- DTXSID
DTXSID6061101- ChEMBL
CHEMBL189727- ChEBI
CHEBI:41674- UNII
- 75C1OVW0FJ
- EC Number
- 212-155-3
- Nikkaji
- J75.392K
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
SpringerMaterials PropertiesChemical shift
Boiling Point193.00 to 195.00 °C. @ 760.00 mm Hg
Melting Point38 - 40 °C
Physical Description
Light yellow solidified mass or fragments; mp = 34-38 deg C; [Sigma-Aldrich MSDS]
Solid
Physicochemical properties
- Melting point
- 34 · 34-38 °C (lit.)
- Boiling point
- 193 · 193-195 °C (lit.)
- Density
- 1 · 1,118 g/cm3
- refractive index
- 1.518 · 1.518-1.52
- FEMA
- 3458 · 3458 | 2-HYDROXY-2-CYCLOHEXEN-1-ONE
- Flash point
- 184 °F · 184 °F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,2-Cyclohexanedione
1,2-Cyclohexanedione: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Cyclohexanone.
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GV0340000
- hs_code
- 29142990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,2-Cyclohexanedione: ACTIVE
Applications
Uses1,2-Cyclohexanedione is utilized as a substrate to study enzyme cyclohexane-1,2-dione hydrolase, which is a new tool to degrade alicyclic compounds. It also acts as a specific reagent for arginine residues.
Uses1,2-Cyclohexanedione have been used as a substrate to study enzyme cyclohexane-1,2-dione hydrolase as a new tool to degrade alicyclic compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
77 records
Compound notes
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