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1173019-48-1 | Ethanol, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy-1,2,3,4,5,6-13C6]-
CAS No: 1173019-48-1 Catalog No: AG000E2O MDL No:
Product Description
Catalog Number:
AG000E2O
Chemical Name:
Ethanol, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy-1,2,3,4,5,6-13C6]-
CAS Number:
1173019-48-1
Molecular Formula:
C16H26O2
Molecular Weight:
256.3324
IUPAC Name:
2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
InChI:
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3/i6+1,7+1,8+1,9+1,13+1,14+1
InChI Key:
JYCQQPHGFMYQCF-FQPQTBQFSA-N
SMILES:
OCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(CC(C)(C)C)(C)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.213g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
256.336g/mol
Monoisotopic Mass:
256.213g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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