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13881-14-6 | Benzenebutanal, β-methyl-
CAS No: 13881-14-6 Catalog No: AG0019MR MDL No:
Product Description
Catalog Number:
AG0019MR
Chemical Name:
Benzenebutanal, β-methyl-
CAS Number:
13881-14-6
Molecular Formula:
C11H14O
Molecular Weight:
162.2283
IUPAC Name:
3-methyl-4-phenylbutanal
InChI:
InChI=1S/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChI Key:
GNQAZNILNLQRJV-UHFFFAOYSA-N
SMILES:
O=CCC(Cc1ccccc1)C
EC Number:
237-647-5
Properties
Complexity:
125
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.104g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.232g/mol
Monoisotopic Mass:
162.104g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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