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116169-12-1 | Hexanoic acid, 3,3-dimethyl-, ethyl ester
CAS No: 116169-12-1 Catalog No: AG000BTB MDL No:
Product Description
Catalog Number:
AG000BTB
Chemical Name:
Hexanoic acid, 3,3-dimethyl-, ethyl ester
CAS Number:
116169-12-1
Molecular Formula:
C10H20O2
Molecular Weight:
172.2646
IUPAC Name:
ethyl 3,3-dimethylhexanoate
InChI:
InChI=1S/C10H20O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5-8H2,1-4H3
InChI Key:
ZDAFYPGTJKATQZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(CCC)(C)C
Properties
Complexity:
139
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.146g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.268g/mol
Monoisotopic Mass:
172.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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