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17604-82-9 | 1,3-Benzenedimethanol, 1,3-diacetate
CAS No: 17604-82-9 Catalog No: AG0021EM MDL No:
Product Description
Catalog Number:
AG0021EM
Chemical Name:
1,3-Benzenedimethanol, 1,3-diacetate
CAS Number:
17604-82-9
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
acetic acid;[3-(hydroxymethyl)phenyl]methanol
InChI:
InChI=1S/C8H10O2.2C2H4O2/c9-5-7-2-1-3-8(4-7)6-10;2*1-2(3)4/h1-4,9-10H,5-6H2;2*1H3,(H,3,4)
InChI Key:
ROBXSQIUHRQDKU-UHFFFAOYSA-N
SMILES:
CC(=O)OCc1cccc(c1)COC(=O)C
Properties
Complexity:
114
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.11g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
258.27g/mol
Monoisotopic Mass:
258.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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