5-Methylcyclohexane-1,3-dione

HCID 458095CAS 4341-24-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC1CC(=O)CC(=O)C1
InChIKey: DMIIMPQQPXUKOO-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Names & identifiers

Preferred name: 5-Methylcyclohexane-1,3-dione
IUPAC: 5-methylcyclohexane-1,3-dione
English name: 5-Methylcyclohexane-1,3-dione
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

5-methylcyclohexane-1,3-dione4341-24-61,3-cyclohexanedione, 5-methyl-DTXSID30332467RefChem:537249DTXCID70283560627-424-4InChI=1/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H5-Methyl-1,3-cyclohexanedioneMFCD000103795-Methyl-cyclohexane-1,3-dione5-Methyl-1,3-cyclohexanedione, 98%

Show more names

ASISCHEM C58480AKOS BBS-000057805-METHYL-1,3-CYCLOHEXANDIONE5-methylcyclohexan-1,3-dione1,3-Dioxo-5-methylcyclohexane1,3-Cyclohexanedione,5-methyl-5-Methyl-1,3-cyclohexanedione>5-Methyl-1,3-cyclohexanedione 98%

AKOS000270511AS-18362SY027841CS-0130624EN300-153194AMY30425- methyl-1,3-c5-Methylcyclohexane dione

Database identifiers

CAS: 4341-24-6
PubChem CID: 458095
DTXSID: DTXSID30332467
EC Number: 627-424-4
Nikkaji: J208.751K

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 126 · 126-130 °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: Chloroform, Methanol
pka: 5.29 · 5.29±0.20(Predicted)
form: Solid
color: Tan to Light Brown
BRN: 1099692 · 1099692
InChI: InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3
InChIKey: DMIIMPQQPXUKOO-UHFFFAOYSA-N
SMILES: C1(=O)CC(C)CC(=O)C1
CAS DataBase Reference: 4341 · 4341-24-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HS Code: 29142990 · 29142990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29142990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Methyl-1,3-cyclohexanedione has been used in the synthesis of:racemic (±)-fawcettimine3,6-dimethyl-2-phenylsulfanyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one