2-Methyl-1,3-cyclohexanedione

HCID 70945CAS 1193-55-1
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1C(=O)CCCC1=O
InChIKey
VSGJHHIAMHUZKF-UHFFFAOYSA-N
Molecular formula
C7H10O2
Average molar mass
126.15 g/mol
Monoisotopic mass
126.06807956

Overview

structure in first source

Names & identifiers

Preferred name
2-Methyl-1,3-cyclohexanedione
IUPAC
2-methylcyclohexane-1,3-dione
English name
2-Methyl-1,3-cyclohexanedione
Molecular formula
C7H10O2
Molecular weight
126.15

Names & synonyms

2-Methylcyclohexane-1,3-dione1193-55-12-Methyl-1,3-cyclohexanedioneDTXSID90152406RefChem:4760162-MCHDDTXCID0074897214-773-91,3-Cyclohexanedione, 2-methyl-MFCD000015871-Methyl-2,6-cyclohexanedione2-Methyl-cyclohexane-1,3-dione
Show more names
2-MECHDNSC 54460Acridine Related Compound 101,3-DIMETHYLCYCLOADIPIC KETONE2-Methyl-1,3-cyclohexanedione>
SCHEMBL677600NSC54460CS-W019564DS-14522M1133EN300-2556422-methyl-1,3-cyclohexandioneghl.PD_Mitscher_leg0.98

Database identifiers

CAS
1193-55-1
PubChem CID
70945
DTXSID
DTXSID90152406
ChEMBL
CHEMBL191688
EC Number
214-773-9
Nikkaji
J183.672B

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
9

Physicochemical properties

Melting point
206 · 206-208 °C (lit.)
Boiling point
194.28 °C · 194.28°C (rough estimate)
Density
1.0579 · 1.0579 (rough estimate)
refractive index
1.466 · 1.4660 (estimate)
storage temp.
Inert atmosphere,Room Temperature
solubility
0.1 g/mL, · methanol: 0.1 g/mL, clear

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,3-Cyclohexanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F
3-10
PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29142900
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 3 items

Description2-methyl-1,3-Cyclohexanedione is a synthetic intermediate useful for pharmaceutical synthesis.

UsesAn important starting material, exemplified in a formal synthesis of acorone.1

Uses2-Methylcyclohexane-1,3-dione acts as a synthetic intermediate. It is an important starting material, exemplified in a formal synthesis of acorone. It is also used in Organic Synthesis, Pharmaceuticals, Agrochemicals.

Upstream & downstream products

Suppliers50 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Related reactions

16 records
New reaction record

Linked notes

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