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1173019-36-7 | Ethanol, 2-[2-[4-(1-ethyl-1,4-dimethylpentyl)phenoxy-1,2,3,4,5,6-13C6]ethoxy]-
CAS No: 1173019-36-7 Catalog No: AG000E2R MDL No:
Product Description
Catalog Number:
AG000E2R
Chemical Name:
Ethanol, 2-[2-[4-(1-ethyl-1,4-dimethylpentyl)phenoxy-1,2,3,4,5,6-13C6]ethoxy]-
CAS Number:
1173019-36-7
Molecular Formula:
C19H32O3
Molecular Weight:
314.4115
IUPAC Name:
2-[2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethoxy]ethanol
InChI:
InChI=1S/C19H32O3/c1-5-19(4,11-10-16(2)3)17-6-8-18(9-7-17)22-15-14-21-13-12-20/h6-9,16,20H,5,10-15H2,1-4H3/i6+1,7+1,8+1,9+1,17+1,18+1
InChI Key:
MXEUZASFOXCTSR-XMEDIYHRSA-N
SMILES:
OCCOCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(CCC(C)C)(CC)C
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.255g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
314.416g/mol
Monoisotopic Mass:
314.255g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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