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100863-37-4 | 1-Heptanone, 1-(3-methoxyphenyl)-
CAS No: 100863-37-4 Catalog No: AG000322 MDL No:
Product Description
Catalog Number:
AG000322
Chemical Name:
1-Heptanone, 1-(3-methoxyphenyl)-
CAS Number:
100863-37-4
Molecular Formula:
C14H20O2
Molecular Weight:
220.3074
IUPAC Name:
1-(3-methoxyphenyl)heptan-1-one
InChI:
InChI=1S/C14H20O2/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)16-2/h7-9,11H,3-6,10H2,1-2H3
InChI Key:
FIRIFBOVXOXLTG-UHFFFAOYSA-N
SMILES:
CCCCCCC(=O)c1cccc(c1)OC
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.146g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.312g/mol
Monoisotopic Mass:
220.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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