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94-46-2 | Isopentyl benzoate
CAS No: 94-46-2 Catalog No: AG003R26 MDL No:MFCD00026515
Product Description
Catalog Number:
AG003R26
Chemical Name:
Isopentyl benzoate
CAS Number:
94-46-2
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD00026515
IUPAC Name:
3-methylbutyl benzoate
InChI:
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI Key:
MLLAPOCBLWUFAP-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)c1ccccc1)C
EC Number:
202-334-4
UNII:
0AY72CK43K
NSC Number:
9284
FEMA Number:
2058
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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