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13814-27-2 | 1,2-Butanediol, 1,2-diacetate
CAS No: 13814-27-2 Catalog No: AG00181J MDL No:
Product Description
Catalog Number:
AG00181J
Chemical Name:
1,2-Butanediol, 1,2-diacetate
CAS Number:
13814-27-2
Molecular Formula:
C8H14O4
Molecular Weight:
174.1944
IUPAC Name:
acetic acid;butane-1,2-diol
InChI:
InChI=1S/C4H10O2.2C2H4O2/c1-2-4(6)3-5;2*1-2(3)4/h4-6H,2-3H2,1H3;2*1H3,(H,3,4)
InChI Key:
MOGXFDPQOOJGNI-UHFFFAOYSA-N
SMILES:
CCC(OC(=O)C)COC(=O)C
Properties
Complexity:
59.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.11g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
210.226g/mol
Monoisotopic Mass:
210.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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