1,2-Cyclohexanedione

HCID 13006CAS 30581-70-5
Substructure searchFind similar structures

Basic information

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 properties

XLogP
-0.1
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

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 · 2 items

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

GHS classification

GHS Classification · 4 items

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 · 2 items

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

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Additional notes

DefinitionChEBI: Cyclohexane-1,2-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 2.

Related reactions

77 records
New reaction record

Linked notes

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