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70750-60-6 | formaldehyde; phenol; 4-tert-butylphenol; 4-(2,4,4-trimethylpentan-2-yl)phenol
CAS No: 70750-60-6 Catalog No: AG005SR9 MDL No:
Product Description
Catalog Number:
AG005SR9
Chemical Name:
formaldehyde; phenol; 4-tert-butylphenol; 4-(2,4,4-trimethylpentan-2-yl)phenol
CAS Number:
70750-60-6
Molecular Formula:
C31H44O4
Molecular Weight:
480.6787
IUPAC Name:
4-tert-butylphenol;formaldehyde;phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
InChI:
InChI=1S/C14H22O.C10H14O.C6H6O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-10(2,3)8-4-6-9(11)7-5-8;7-6-4-2-1-3-5-6;1-2/h6-9,15H,10H2,1-5H3;4-7,11H,1-3H3;1-5,7H;1H2
InChI Key:
MWRYJWKLEAQSOT-UHFFFAOYSA-N
SMILES:
Oc1ccccc1.Oc1ccc(cc1)C(C)(C)C.Oc1ccc(cc1)C(CC(C)(C)C)(C)C.O=C
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
480.324g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
480.689g/mol
Monoisotopic Mass:
480.324g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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