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102-19-2 | Benzeneacetic acid, 3-methylbutyl ester
CAS No: 102-19-2 Catalog No: AG00067Y MDL No:MFCD00026517
Product Description
Catalog Number:
AG00067Y
Chemical Name:
Benzeneacetic acid, 3-methylbutyl ester
CAS Number:
102-19-2
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
MDL Number:
MFCD00026517
IUPAC Name:
3-methylbutyl 2-phenylacetate
InChI:
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI Key:
QWBQBUWZZBUFHN-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)Cc1ccccc1)C
EC Number:
203-012-6
UNII:
E5RHQ50DDC
NSC Number:
60582
FEMA Number:
2081
Properties
Complexity:
181
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:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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