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87708-44-9 | Butanoic acid,2-methyl-, 1-phenylethyl ester
CAS No: 87708-44-9 Catalog No: AG004NC6 MDL No:
Product Description
Catalog Number:
AG004NC6
Chemical Name:
Butanoic acid,2-methyl-, 1-phenylethyl ester
CAS Number:
87708-44-9
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
IUPAC Name:
1-phenylethyl 2-methylbutanoate
InChI:
InChI=1S/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChI Key:
KOQHMJIFZXCPNR-UHFFFAOYSA-N
SMILES:
CCC(C(=O)OC(c1ccccc1)C)C
EC Number:
289-334-8
Properties
Complexity:
195
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:
0
Isotope Atom Count:
0
Molecular Weight:
206.285g/mol
Monoisotopic Mass:
206.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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