2-Methyl-1,3-cyclopentanedione

HCID 13005CAS 765-69-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1C(=O)CCC1=O
InChIKey
HXZILEQYFQYQCE-UHFFFAOYSA-N
Molecular formula
C6H8O2
Average molar mass
112.13 g/mol
Monoisotopic mass
112.0524295

Names & identifiers

Preferred name
2-Methyl-1,3-cyclopentanedione
IUPAC
2-methylcyclopentane-1,3-dione
English name
2-Methyl-1,3-cyclopentanedione
Molecular formula
C6H8O2
Molecular weight
112.13

Names & synonyms

2-METHYL-1,3-CYCLOPENTANEDIONE2-Methylcyclopentane-1,3-dione1,3-Cyclopentanedione, 2-methyl-2-Methyl-1,3-cyclopentadioneC9LG5VP01CUNII-C9LG5VP01CEINECS 212-153-2EC 212-153-2NSC-544582-Methyl cyclopentane-1,3-dioneDTXSID30227309NSC 54458
Show more names
2-Methyl-1-1,3-cycLMETHYLCYCLE-D2-Methylcyclopentan-1,3-dion2-METHYLCYCLOPENTAN-1,3-DIONE2-Methyl-1,3-dioxocyclopentane
RefChem:87964DTXCID80149800HXZILEQYFQYQCE-UHFFFAOYSA-N765-69-5MFCD000014062-Methyl-cyclopentane-1,3-dioneNSC54458ghl.PD_Mitscher_leg0.841

Database identifiers

CAS
765-69-5
PubChem CID
13005
DTXSID
DTXSID30227309
ChEMBL
CHEMBL363186
UNII
C9LG5VP01C
EC Number
212-153-2
Nikkaji
J110.437C

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

Physicochemical properties

Melting point
212 · 212-215 °C (lit.)
Boiling point
213 °C · 213°C (estimate)
Density
1.0795 · 1.0795 (rough estimate)
refractive index
1.455 · 1.4550 (estimate)
storage temp.
30 °C · Store below +30°C.
solubility
Solubility in hot Methanol (almost transparency).

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1,3-Cyclopentanedione, 2-methyl-

Status: Active Update: 14-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16310

1,3-Cyclopentanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesEye Irrit. 2A (99.1%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29142900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.

Uses2-Methyl-1,3-cyclopentanedione hs been used to explore deoxycholic acid (DCA) induced changes in cell signaling. DCA is a secondary bile acid implicated in numerous pathological conditions. It has also been used in the synthesis of (-)-curcumanolide A and (-)-curcumalactone by aldol-lactonization.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Related reactions

53 records
New reaction record

Linked notes

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