4-Isopropylcyclohexanone

HCID 79488

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Basic information

CAS: 5432-85-9
Standard SMILES: CC(C)C1CCC(=O)CC1
InChIKey: FPKISACHVIIMRA-UHFFFAOYSA-N
Molecular formula: C9H16O
Average molar mass: 140.22 g/mol
Monoisotopic mass: 140.12011513

Names & identifiers

Preferred name: 4-Isopropylcyclohexanone
IUPAC: 4-propan-2-ylcyclohexan-1-one
English name: 4-ISOPROPYLCYCLOHEXANONE
Molecular formula: C9H16O
Molecular weight: 140.22

Names & synonyms

4-Isopropylcyclohexanone5432-85-9Cyclohexanone, 4-(1-methylethyl)-AI3-39194EINECS 226-592-2NSC 21125DTXSID4063878RefChem:99506DTXCID1041683FPKISACHVIIMRA-UHFFFAOYSA-N4-Isopropylcyclohexan-1-one4-propan-2-ylcyclohexan-1-one

Show more names

TIMTEC-BB SBB0077544-Isopropylcyclohexan-1-on4-Isopropylcyclohexane-1-one4-ISOPROPYLCYCLOHEXANONE 95%4-(1-Methylethyl)cyclohexanone

MFCD00043479Cyclohexanone, 4-isopropyl-4-(propan-2-yl)cyclohexan-1-one4-iso-Propylcyclohexanone4-isopropyl-cyclohexanone4-isopropylcyclo-hexanoneNSC-211254-(methylethyl)cyclohexan-1-one

Database identifiers

CAS: 5432-85-9
PubChem CID: 79488
DTXSID: DTXSID4063878
UNII: JA8S3CU9U5
EC Number: 226-592-2
Nikkaji: J218.019G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 117

Physicochemical properties

Melting point: 32.57 °C · 32.57°C (estimate)
Boiling point: 94 · 94-96°C 17mm
Density: 0.9099 · 0.9099
refractive index: 1.458 · 1.458
Flash point: 80 °C · 80°C
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Oil
color: Clear Colorless
Water Solubility: Soluble in alcohol. Insoluble in water.
BRN: 1236952 · 1236952
InChI: InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3
InChIKey: FPKISACHVIIMRA-UHFFFAOYSA-N
SMILES: C1(=O)CCC(C(C)C)CC1
LogP: 2.219 · 2.219 (est)
CAS DataBase Reference: 5432 · 5432-85-9(CAS DataBase Reference)
FDA UNII: 8 S3CU9U5 · JA8S3CU9U5
EPA Substance Registry System: 4 · Cyclohexanone, 4-(1-methylethyl)- (5432-85-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 23 · 23-24/25-39-26
TSCA: TSCA listed
HS Code: 2914290090 · 2914290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Cyclohexanone, 4-(1-methylethyl)-

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

tsca: TSCA listed
hs_code: 2914290090
risk_code: 37/38-41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25-39-26
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexanone, 4-(1-methylethyl)-: ACTIVE

Applications · 1 item

Uses4-Isopropylcyclohexanone is used to prepare 4-isopropyl-cyclohexanone oxime. It is also used in the synthesis of dihydroindol-2-ones as agonists and antagonist ligands at the nociceptin receptor. Further, it is used in the preparation of beta-alanine derivatives, which acts as orally available glucagon receptor antagonists.