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1173020-69-3 | Ethanol, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy-1,2,3,4,5,6-13C6]ethoxy]-
CAS No: 1173020-69-3 Catalog No: AG000E2N MDL No:
Product Description
Catalog Number:
AG000E2N
Chemical Name:
Ethanol, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy-1,2,3,4,5,6-13C6]ethoxy]-
CAS Number:
1173020-69-3
Molecular Formula:
C18H30O3
Molecular Weight:
300.3849
IUPAC Name:
2-[2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethoxy]ethanol
InChI:
InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3/i6+1,7+1,8+1,9+1,15+1,16+1
InChI Key:
LBCZOTMMGHGTPH-CJFYFUKZSA-N
SMILES:
OCCOCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(CC(C)(C)C)(C)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.24g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
300.389g/mol
Monoisotopic Mass:
300.24g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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