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830345-65-8 | 1-Butanol, 3-hydroperoxy-, benzoate
CAS No: 830345-65-8 Catalog No: AG004XI4 MDL No:
Product Description
Catalog Number:
AG004XI4
Chemical Name:
1-Butanol, 3-hydroperoxy-, benzoate
CAS Number:
830345-65-8
Molecular Formula:
C11H16O5
Molecular Weight:
228.2417
IUPAC Name:
benzoic acid;3-hydroperoxybutan-1-ol
InChI:
InChI=1S/C7H6O2.C4H10O3/c8-7(9)6-4-2-1-3-5-6;1-4(7-6)2-3-5/h1-5H,(H,8,9);4-6H,2-3H2,1H3
InChI Key:
NRYJFKLAKZSIIG-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.OCCC(OO)C
Properties
Complexity:
141
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:
1
Undefined Bond Stereocenter Count:
0
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