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114078-80-7 | 1,8-Octanediol, 1,8-dibenzoate
CAS No: 114078-80-7 Catalog No: AG000AIH MDL No:
Product Description
Catalog Number:
AG000AIH
Chemical Name:
1,8-Octanediol, 1,8-dibenzoate
CAS Number:
114078-80-7
Molecular Formula:
C22H26O4
Molecular Weight:
354.4394
IUPAC Name:
benzoic acid;octane-1,8-diol
InChI:
InChI=1S/C8H18O2.2C7H6O2/c9-7-5-3-1-2-4-6-8-10;2*8-7(9)6-4-2-1-3-5-6/h9-10H,1-8H2;2*1-5H,(H,8,9)
InChI Key:
KMHAJDXLMMAZGK-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCCCCCCCCOC(=O)c1ccccc1
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.204g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
390.476g/mol
Monoisotopic Mass:
390.204g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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