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122-45-2 | Benzeneacetic acid, octyl ester
CAS No: 122-45-2 Catalog No: AG0016J9 MDL No:
Product Description
Catalog Number:
AG0016J9
Chemical Name:
Benzeneacetic acid, octyl ester
CAS Number:
122-45-2
Molecular Formula:
C16H24O2
Molecular Weight:
248.3606
IUPAC Name:
octyl 2-phenylacetate
InChI:
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChI Key:
VGYPAVUJUMQTGE-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)Cc1ccccc1
EC Number:
204-545-7
UNII:
TDN0NV3W9J
FEMA Number:
2812
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.178g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.366g/mol
Monoisotopic Mass:
248.178g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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