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16251-77-7 | Benzenepropanal, β-methyl-
CAS No: 16251-77-7 Catalog No: AG001T7E MDL No:MFCD00010698
Product Description
Catalog Number:
AG001T7E
Chemical Name:
Benzenepropanal, β-methyl-
CAS Number:
16251-77-7
Molecular Formula:
C10H12O
Molecular Weight:
148.2017
MDL Number:
MFCD00010698
IUPAC Name:
3-phenylbutanal
InChI:
InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChI Key:
MYHGOWDLVRDUFA-UHFFFAOYSA-N
SMILES:
O=CCC(c1ccccc1)C
EC Number:
240-362-9
Properties
Complexity:
114
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.089g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
148.205g/mol
Monoisotopic Mass:
148.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Inversion of stereoselectivity by applying mutants of the hydroxynitrile lyase from Manihot esculenta. | Chembiochem : a European journal of chemical biology 20050401 |
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