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72845-80-8 | BUTANOIC ACID 1-ETHYL-1,4-DIMETHYLHEXYL ESTER
CAS No: 72845-80-8 Catalog No: AG005E8C MDL No:
Product Description
Catalog Number:
AG005E8C
Chemical Name:
BUTANOIC ACID 1-ETHYL-1,4-DIMETHYLHEXYL ESTER
CAS Number:
72845-80-8
Molecular Formula:
C14H28O2
Molecular Weight:
228.3709
IUPAC Name:
3,6-dimethyloctan-3-yl butanoate
InChI:
InChI=1S/C14H28O2/c1-6-9-13(15)16-14(5,8-3)11-10-12(4)7-2/h12H,6-11H2,1-5H3
InChI Key:
SATZGCHQVUBWGY-UHFFFAOYSA-N
SMILES:
CCCC(=O)OC(CCC(CC)C)(CC)C
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.209g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.376g/mol
Monoisotopic Mass:
228.209g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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