1-Heptanone,1-(2-fu...

1-Heptanone,1-(2-furanyl)-(CAS No. 5466-40-0)

1-Heptanone,1-(2-furanyl)-(CAS No. 5466-40-0)

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1-Heptanone,1-(2-furanyl)- 5466-40-0 98%

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Identification and Related Records
【Name】
1-Heptanone,1-(2-furanyl)-
【Iupac name】
1-(furan-2-yl)heptan-1-one
【CAS Registry number】
5466-40-0
【Synonyms】
1-Heptanone,1-(2-furyl)- (6CI)
2-Heptanoylfuran
NSC 27363
【Molecular Formula】
C11H16O2 (Products with the same molecular formula)
【Molecular Weight】
180.24
【Inchi】
InChI=1/C11H16O2/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
【Canonical SMILES】
CCCCCCC(=O)C1=CC=CO1
【MOL File】
5466-40-0.mol
Chemical and Physical Properties
【Density】
0.967g/cm3
【Boiling Point】
261.7°Cat760mmHg
【Refractive Index】
1.467
【Flash Point】
114.8°C
【Computed Properties】
Molecular Weight:180.24354 [g/mol]
Molecular Formula:C11H16O2
XLogP3:3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:6
Tautomer Count:2
Exact Mass:180.11503
MonoIsotopic Mass:180.11503
Topological Polar Surface Area:30.2
Heavy Atom Count:13
Formal Charge:0
Complexity:154
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.6
CID Conformer Count:416

 

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