4-Ethylcyclohexanone

HCID 79506

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Basic information

CAS: 5441-51-0
Standard SMILES: CCC1CCC(=O)CC1
InChIKey: OKSDJGWHKXFVME-UHFFFAOYSA-N
Molecular formula: C8H14O
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.10446507

Names & identifiers

Preferred name: 4-Ethylcyclohexanone
IUPAC: 4-ethylcyclohexan-1-one
English name: 4-Ethylcyclohexanone
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

4-Ethylcyclohexanone5441-51-0Cyclohexanone, 4-ethyl-EINECS 226-629-2DTXSID20202807NSC 21120RefChem:522858DTXCID10125298226-629-24-ethylcyclohexan-1-oneMFCD00001644NSC-21120

Show more names

p-ethylcyclohexanone4-Ethylcyclohexanone>4-Ethylcyclohexanone 97%4-Ethylcyclohexanone,99%1-Ethyl-4-oxocyclohexane4-Ethylcyclohexanone, 97+%4-Ethylcyclohexan-1-one 99%4-ETHYLCYCLOHEXANONE FOR SYNTHESIS

NSC211204-Ethyl-cyclohexanone4-Ethyl-1-cyclohexanone4-Ethylcyclohexanone, 97%6ERC99KWN8SCHEMBL87369SCHEMBL6591999SCHEMBL27507043

Database identifiers

CAS: 5441-51-0
PubChem CID: 79506
DTXSID: DTXSID20202807
UNII: 6ERC99KWN8
EC Number: 226-629-2
Nikkaji: J112.663F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 97

Physicochemical properties

Melting point: 9.25 °C · 9.25°C (estimate)
Boiling point: 192 · 192-194 °C (lit.)
Density: 0.895 g/mL · 0.895 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.452(lit.)
Flash point: 146 °F · 146 °F
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 0.895 · 0.895
BRN: 1924964 · 1924964
InChI: InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
InChIKey: OKSDJGWHKXFVME-UHFFFAOYSA-N
SMILES: C1(=O)CCC(CC)CC1
LogP: 1.866 · 1.866 (est)
CAS DataBase Reference: 5441 · 5441-51-0(CAS DataBase Reference)
FDA UNII: 6 ERC99KWN8 · 6ERC99KWN8
NIST Chemistry Reference: 4 · Cyclohexanone, 4-ethyl-(5441-51-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H412
Precautionary statements: 261 · P261-P264-P272-P273-P280-P302+P352
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Safety Statements: 23 · 23-24/25
WGK Germany: 1 · 1
Hazard Note: Irritant
HS Code: 29142900 · 29142900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 3 Skin · Aquatic Chronic 3Skin Irrit. 2Skin Sens. 1

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 1
hs_code: 29142900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H317-H412
Hazard Classifications: Aquatic Chronic 3Skin Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P272-P273-P280-P302+P352