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13195-73-8 | 2,4-Pentanedione, 3-octyl-
CAS No: 13195-73-8 Catalog No: AG000ZZ7 MDL No:
Product Description
Catalog Number:
AG000ZZ7
Chemical Name:
2,4-Pentanedione, 3-octyl-
CAS Number:
13195-73-8
Molecular Formula:
C13H24O2
Molecular Weight:
212.3285
IUPAC Name:
3-octylpentane-2,4-dione
InChI:
InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h13H,4-10H2,1-3H3
InChI Key:
KOMWCCYRQJBJDF-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(C(=O)C)C(=O)C
EC Number:
236-158-4
Properties
Complexity:
183
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.178g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.333g/mol
Monoisotopic Mass:
212.178g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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