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53483-12-8 | α-(tert-Butyl)hydrocinnamic acid
CAS No: 53483-12-8 Catalog No: AG003VFF MDL No:MFCD00075176
Product Description
Catalog Number:
AG003VFF
Chemical Name:
α-(tert-Butyl)hydrocinnamic acid
CAS Number:
53483-12-8
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
MDL Number:
MFCD00075176
IUPAC Name:
2-benzyl-3,3-dimethylbutanoic acid
InChI:
InChI=1S/C13H18O2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)
InChI Key:
UKWWMMXKMDNJEM-UHFFFAOYSA-N
SMILES:
OC(=O)C(C(C)(C)C)Cc1ccccc1
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.285g/mol
Monoisotopic Mass:
206.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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