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102506-68-3 | Cyclohexanedimethanol, dibenzoate
CAS No: 102506-68-3 Catalog No: AG0007M7 MDL No:
Product Description
Catalog Number:
AG0007M7
Chemical Name:
Cyclohexanedimethanol, dibenzoate
CAS Number:
102506-68-3
Molecular Formula:
C22H24O4
Molecular Weight:
352.4236
IUPAC Name:
benzoic acid;[1-(hydroxymethyl)cyclohexyl]methanol
InChI:
InChI=1S/C8H16O2.2C7H6O2/c9-6-8(7-10)4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6/h9-10H,1-7H2;2*1-5H,(H,8,9)
InChI Key:
GNCHHDWGFHSOJQ-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCC1(CCCCC1)COC(=O)c1ccccc1
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.189g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
388.46g/mol
Monoisotopic Mass:
388.189g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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