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89457-40-9 | 1,3-Butanediol, 3-propanoate
CAS No: 89457-40-9 Catalog No: AG004439 MDL No:
Product Description
Catalog Number:
AG004439
Chemical Name:
1,3-Butanediol, 3-propanoate
CAS Number:
89457-40-9
Molecular Formula:
C7H16O4
Molecular Weight:
164.1995
IUPAC Name:
butane-1,3-diol;propanoic acid
InChI:
InChI=1S/C4H10O2.C3H6O2/c1-4(6)2-3-5;1-2-3(4)5/h4-6H,2-3H2,1H3;2H2,1H3,(H,4,5)
InChI Key:
LVOCHORWJGDXBG-UHFFFAOYSA-N
SMILES:
CCC(=O)O.OCCC(O)C
Properties
Complexity:
68.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.105g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
164.201g/mol
Monoisotopic Mass:
164.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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