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101972-91-2 | Butanedioic acid, 2-hexyl-, 1,4-dimethyl ester
CAS No: 101972-91-2 Catalog No: AG00064O MDL No:
Product Description
Catalog Number:
AG00064O
Chemical Name:
Butanedioic acid, 2-hexyl-, 1,4-dimethyl ester
CAS Number:
101972-91-2
Molecular Formula:
C12H22O4
Molecular Weight:
230.3007
IUPAC Name:
dimethyl 2-hexylbutanedioate
InChI:
InChI=1S/C12H22O4/c1-4-5-6-7-8-10(12(14)16-3)9-11(13)15-2/h10H,4-9H2,1-3H3
InChI Key:
PXJBDEFGOKTSFZ-UHFFFAOYSA-N
SMILES:
CCCCCCC(C(=O)OC)CC(=O)OC
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.304g/mol
Monoisotopic Mass:
230.152g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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