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126986-28-5 | 1,3-Propanediol, 2-phenyl-, 1-acetate
CAS No: 126986-28-5 Catalog No: AG000WIE MDL No:
Product Description
Catalog Number:
AG000WIE
Chemical Name:
1,3-Propanediol, 2-phenyl-, 1-acetate
CAS Number:
126986-28-5
Molecular Formula:
C11H14O3
Molecular Weight:
194.2271
IUPAC Name:
acetic acid;2-phenylpropane-1,3-diol
InChI:
InChI=1S/C9H12O2.C2H4O2/c10-6-9(7-11)8-4-2-1-3-5-8;1-2(3)4/h1-5,9-11H,6-7H2;1H3,(H,3,4)
InChI Key:
VBPDMQSXIWHHTH-UHFFFAOYSA-N
SMILES:
OCC(c1ccccc1)COC(=O)C
Properties
Complexity:
125
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.105g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
212.245g/mol
Monoisotopic Mass:
212.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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