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19731-91-0 | Benzenepropanoic acid, α,β-dimethyl-
CAS No: 19731-91-0 Catalog No: AG002ARA MDL No:
Product Description
Catalog Number:
AG002ARA
Chemical Name:
Benzenepropanoic acid, α,β-dimethyl-
CAS Number:
19731-91-0
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
IUPAC Name:
2-methyl-3-phenylbutanoic acid
InChI:
InChI=1S/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13)
InChI Key:
NRYIIIVJCVRSSH-UHFFFAOYSA-N
SMILES:
CC(C(C(=O)O)C)c1ccccc1
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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