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100536-95-6 | 1,4-Butanediol, 2-heptyl-
CAS No: 100536-95-6 Catalog No: AG00029T MDL No:
Product Description
Catalog Number:
AG00029T
Chemical Name:
1,4-Butanediol, 2-heptyl-
CAS Number:
100536-95-6
Molecular Formula:
C11H24O2
Molecular Weight:
188.3071
IUPAC Name:
2-heptylbutane-1,4-diol
InChI:
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-11(10-13)8-9-12/h11-13H,2-10H2,1H3
InChI Key:
UWIHDVYPIGJDKC-UHFFFAOYSA-N
SMILES:
CCCCCCCC(CCO)CO
Properties
Complexity:
94.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.178g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.311g/mol
Monoisotopic Mass:
188.178g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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