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96446-41-2 | butan-1-ol; formaldehyde; phenol
CAS No: 96446-41-2 Catalog No: AG005TZC MDL No:
Product Description
Catalog Number:
AG005TZC
Chemical Name:
butan-1-ol; formaldehyde; phenol
CAS Number:
96446-41-2
Molecular Formula:
C11H18O3
Molecular Weight:
198.2588
IUPAC Name:
butan-1-ol;formaldehyde;phenol
InChI:
InChI=1S/C6H6O.C4H10O.CH2O/c7-6-4-2-1-3-5-6;1-2-3-4-5;1-2/h1-5,7H;5H,2-4H2,1H3;1H2
InChI Key:
MCBSGVXXRPRGCG-UHFFFAOYSA-N
SMILES:
Oc1ccccc1.CCCCO.C=O
EC Number:
619-213-0
Properties
Complexity:
61.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.126g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
198.262g/mol
Monoisotopic Mass:
198.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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