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111-13-7 | Octan-2-one
CAS No: 111-13-7 Catalog No: AG003HTN MDL No:MFCD00009540
Product Description
Catalog Number:
AG003HTN
Chemical Name:
Octan-2-one
CAS Number:
111-13-7
Molecular Formula:
C8H16O
Molecular Weight:
128.2120
MDL Number:
MFCD00009540
IUPAC Name:
octan-2-one
InChI:
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChI Key:
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
SMILES:
CCCCCCC(=O)C
EC Number:
203-837-1
UNII:
J2G84H29AF
FEMA Number:
2802
Properties
Complexity:
76.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.12g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
128.215g/mol
Monoisotopic Mass:
128.12g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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