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101268-52-4 | Ethanol, 2,2-diethoxy-, 1-benzoate
CAS No: 101268-52-4 Catalog No: AG00043R MDL No:
Product Description
Catalog Number:
AG00043R
Chemical Name:
Ethanol, 2,2-diethoxy-, 1-benzoate
CAS Number:
101268-52-4
Molecular Formula:
C13H18O4
Molecular Weight:
238.2796
IUPAC Name:
benzoic acid;2,2-diethoxyethanol
InChI:
InChI=1S/C7H6O2.C6H14O3/c8-7(9)6-4-2-1-3-5-6;1-3-8-6(5-7)9-4-2/h1-5H,(H,8,9);6-7H,3-5H2,1-2H3
InChI Key:
QOFBCRLIMOZPPW-UHFFFAOYSA-N
SMILES:
CCOC(COC(=O)c1ccccc1)OCC
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.131g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.298g/mol
Monoisotopic Mass:
256.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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