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80112-41-0 | FORMALDEHYDE; 4-PHENYLPHENOL; 4-(2,4,4-TRIMETHYLPENTAN-2-YL)PHENOL
CAS No: 80112-41-0 Catalog No: AG005DBR MDL No:
Product Description
Catalog Number:
AG005DBR
Chemical Name:
FORMALDEHYDE; 4-PHENYLPHENOL; 4-(2,4,4-TRIMETHYLPENTAN-2-YL)PHENOL
CAS Number:
80112-41-0
Molecular Formula:
C27H34O3
Molecular Weight:
406.5571
IUPAC Name:
formaldehyde;4-phenylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
InChI:
InChI=1S/C14H22O.C12H10O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h6-9,15H,10H2,1-5H3;1-9,13H;1H2
InChI Key:
XHMGUYYGHROWRL-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)C(CC(C)(C)C)(C)C.Oc1ccc(cc1)c1ccccc1.C=O
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
406.251g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
406.566g/mol
Monoisotopic Mass:
406.251g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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