Cyclohexylacetone

HCID 66899CAS 103-78-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)CC1CCCCC1
InChIKey: UHBZEAPZATVYKV-UHFFFAOYSA-N
Molecular formula: C9H16O
Average molar mass: 140.22 g/mol
Monoisotopic mass: 140.12011513

Names & identifiers

Preferred name: Cyclohexylacetone
IUPAC: 1-cyclohexylpropan-2-one
English name: Cyclohexylacetone
Molecular formula: C9H16O
Molecular weight: 140.22

Names & synonyms

CyclohexylacetoneAcetonylcyclohexane2-Propanone, 1-cyclohexyl-1-Cyclohexyl-2-propanoneV54Y1GAG9IEINECS 203-143-9NSC 15332NSC-15332UNII-V54Y1GAG9IAI3-24773DTXSID20592792-PROPANONE, CYCLOHEXYL-

Show more names

CyclohexyacetoneCyclohexyacetone,97%1-cyclohexyl-2-propanon1-Cyclohexylpropane-2-one

RefChem:129698DTXCID2032768UHBZEAPZATVYKV-UHFFFAOYSA-N103-78-61-cyclohexylpropan-2-one1-CyclohexylacetoneCyclohexyl-2-propanoneMFCD00019396

Database identifiers

CAS: 103-78-6
PubChem CID: 66899
DTXSID: DTXSID2059279
UNII: V54Y1GAG9I
EC Number: 203-143-9
Nikkaji: J182.168G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 112

Physicochemical properties

Melting point: 116 ℃ · 116℃
Boiling point: 198 · 198-200°C
Density: 0 · 0,905 g/cm3
refractive index: 1.4528 · 1.4528
Flash point: 198 · 198-200°C
storage temp.: 2 · Storage temp. 2-8°C
form: solid
Appearance: Light yellow to yellow Liquid
BRN: 1209723 · 1209723
InChI: 1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKey: UHBZEAPZATVYKV-UHFFFAOYSA-N
SMILES: CC(=O)CC1CCCCC1
LogP: 2.43 · 2.430 (est)
CAS DataBase Reference: 103 · 103-78-6(CAS DataBase Reference)
FDA UNII: 54 Y1GAG9I · V54Y1GAG9I
EPA Substance Registry System: 2 · 2-Propanone, 1-cyclohexyl- (103-78-6)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H227-H315-H319-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501-P264-P270-P301+P312-P330-P501
Hazard Codes: T
Risk Statements: 25 · 25-36-52
Safety Statements: 24 · 24/25-45-26
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 3Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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 InformationChemical: 2-Propanone, 1-cyclohexyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesFlam. Liq. 4 (50%)

Safety data

wgk: WGK 3
tsca: TSCA listed
risk_code: 25-36-52
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 24/25-45-26
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H335-H227-H315-H319-H302
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501-P264-P270-P301+P312-P330-P501