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100489-90-5 | 1,3-Propanediol, 2-methoxy-, 1-benzoate
CAS No: 100489-90-5 Catalog No: AG000242 MDL No:
Product Description
Catalog Number:
AG000242
Chemical Name:
1,3-Propanediol, 2-methoxy-, 1-benzoate
CAS Number:
100489-90-5
Molecular Formula:
C11H14O4
Molecular Weight:
210.2265
IUPAC Name:
benzoic acid;2-methoxypropane-1,3-diol
InChI:
InChI=1S/C7H6O2.C4H10O3/c8-7(9)6-4-2-1-3-5-6;1-7-4(2-5)3-6/h1-5H,(H,8,9);4-6H,2-3H2,1H3
InChI Key:
VJJYKYFUEZKACV-UHFFFAOYSA-N
SMILES:
OCC(COC(=O)c1ccccc1)OC
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.1g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
228.244g/mol
Monoisotopic Mass:
228.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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