ethyl 2-oxo-1-propylcyclopentanecarboxylate(CAS No. 56197-54-7)

Details:

ethyl 2-oxo-1-propylcyclopentanecarboxylate(CAS No. 56197-54-7)
Directory
1. Identification and Related Records
2. Chemical and Physical Properties
ethyl 2-oxo-1-propylcyclopentanecarboxylate C11H18O3 (cas 56197-54-7) Molecular Structure
56197-54-7 Structure
Identification and Related Records
【Name】
ethyl 2-oxo-1-propylcyclopentanecarboxylate
【Iupac name】
ethyl 2-oxo-1-propylcyclopentane-1-carboxylate
【CAS Registry number】
56197-54-7
【Synonyms】
ethyl 2-oxo-1-propylcyclopentanecarboxylate
56197-54-7
NSC105453
AC1L6GMX
AC1Q6EMG
NCIOpen2_002035
AR-1I8540
NSC-105453
ethyl 2-oxo-1-propylcyclopentane-1-carboxylate
ETHYL 2-OXO-1-PROPYL-CYCLOPENTANE-1-CARBOXYLATE
【Molecular Formula】
C11H18O3 (Products with the same molecular formula)
【Molecular Weight】
198.2588
【Inchi】
InChI=1/C11H18O3/c1-3-7-11(10(13)14-4-2)8-5-6-9(11)12/h3-8H2,1-2H3
【Canonical SMILES】
CCCC1(CCCC1=O)C(=O)OCC
Chemical and Physical Properties
【Density】
1.033g/cm3
【Boiling Point】
269.2°C at 760 mmHg
【Refractive Index】
1.46
【Flash Point】
112.5°C
【Computed Properties】
Molecular Weight:198.25882 [g/mol]
Molecular Formula:C11H18O3
XLogP3-AA:2.1
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:198.125594
MonoIsotopic Mass:198.125594
Topological Polar Surface Area:43.4
Heavy Atom Count:14
Formal Charge:0
Complexity:235
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5.8
Conformer Sampling RMSD:0.6
CID Conformer Count:102