CAS 1121-37-5 Dicyclopropyl ketone (HCID 70721)

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Basic information

CAS: 1121-37-5
Standard SMILES: O=C(C1CC1)C1CC1
InChIKey: BIPUHAHGLJKIPK-UHFFFAOYSA-N
Molecular formula: C7H10O
Average molar mass: 110.15 g/mol
Monoisotopic mass: 110.07316494

Names & identifiers

Preferred name: Dicyclopropyl ketone
IUPAC: dicyclopropylmethanone
English name: Dicyclopropyl ketone
Molecular formula: C7H10O
Molecular weight: 110.15

Names & synonyms

Dicyclopropyl ketone1121-37-5DicyclopropylketoneCyclopropyl ketoneMethanone, dicyclopropyl-FGQ92KB360NSC-49148DTXSID70149910RefChem:133260DTXCID8072401214-331-5Dicyclopropylmethanone

Show more names

DICYLOPROPYL KETONEBicyclopropylKetoneDicyclopropylKetone>DICYCLOPROPYLMETHYLOXIMEDicyclopropyl ketone,95%Methanone,dicyclopropyl-Dicyclopropyl-methanoneNSC

dicyclopropyl-methanoneMFCD00001276dicyclopropylmethyloximeEINECS 214-331-5NSC 49148AI3-37701DICYCLOPROPYL-KETONDicyclopropylketone, 90%

Database identifiers

CAS: 1121-37-5
PubChem CID: 70721
DTXSID: DTXSID70149910
UNII: FGQ92KB360
EC Number: 214-331-5
Nikkaji: J80.161E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 44 · 44.0-44.5 °C
Boiling point: 160 · 160-162 °C(lit.)
Density: 0.977 g/mL · 0.977 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.467(lit.)
Flash point: 103 °F · 103 °F
storage temp.: 30 °C · Store below +30°C.
form: liquid
Specific Gravity: 0.957 · 0.957
Appearance: Colorless to light yellow Liquid
Water Solubility: Soluble in water.
BRN: 774172 · 774172
Henry's Law Constant: 3.1 · 3.1×100 mol/(m3Pa) at 25℃, Bagno et al. (1991)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 103 reports by companies from 7 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10-36/37/38-20/21/22-5
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: F,Xn
hazard_note: Harmful/Flammable
safety_code: 16-36-26-3
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Flam. Liq. 3

Chemistry & industry

Applications · 1 item

UsesDicyclopropyl Ketone is used as a reagent in the synthesis of a new class of potent and selective agonists of dimeric carbamoylguanidine-type histamine H2 receptor ligands. Also used in the preparation of chemical space analogs of PNU-282,987 and SSR180711, which have nicotinic receptor activity.

Preparation methods · 1 item

PreparationPreparation of Dicyclopropyl ketoneReaction: To a one liter three-necked flask fitted with a reflux condenser and a metal Hershberg stirrer there was added 600 ml. of 20% sodium hydroxide and 165g . (0.9mole) of 1,7 -dichloro-4-heptanone. The mixture was refluxed for 30 minutes with vigorous stirring, then steam distilled until the characteristic odor of dicyclopropyl ketone was absent from the distillate. The distillate was then saturated with potassium carbonate, the upper layer separated and the water layer extracted once with ether. The combined organic layers were dried over potassium carbonate. after removal of the ether there was dist illed 69g. (70%) of dicyclopropyl ketone, b.p . 69° at 20 mm, nD25 1.4648-1.4654.