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2650-30-8 | Hexanoic acid, 3,5,5-trimethyl-, sodium salt (1:1)
CAS No: 2650-30-8 Catalog No: AG002TH3 MDL No:
Product Description
Catalog Number:
AG002TH3
Chemical Name:
Hexanoic acid, 3,5,5-trimethyl-, sodium salt (1:1)
CAS Number:
2650-30-8
Molecular Formula:
C9H17NaO2
Molecular Weight:
180.2199
IUPAC Name:
sodium;3,5,5-trimethylhexanoate
InChI:
InChI=1S/C9H18O2.Na/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1
InChI Key:
ZHVCSGCGBCHVLW-UHFFFAOYSA-M
SMILES:
CC(CC(C)(C)C)CC(=O)[O-].[Na+]
EC Number:
220-169-6
Properties
Complexity:
138
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.113g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.223g/mol
Monoisotopic Mass:
180.113g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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