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13318-07-5 | Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-bis(2-ethylhexyl) ester
CAS No: 13318-07-5 Catalog No: AG0014DR MDL No:
Product Description
Catalog Number:
AG0014DR
Chemical Name:
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-bis(2-ethylhexyl) ester
CAS Number:
13318-07-5
Molecular Formula:
C20H38O6
Molecular Weight:
374.5121
IUPAC Name:
bis(2-ethylhexyl) 2,3-dihydroxybutanedioate
InChI:
InChI=1S/C20H38O6/c1-5-9-11-15(7-3)13-25-19(23)17(21)18(22)20(24)26-14-16(8-4)12-10-6-2/h15-18,21-22H,5-14H2,1-4H3
InChI Key:
UQKDJFLNVHKDRR-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)[C@@H]([C@H](C(=O)OCC(CCCC)CC)O)O)CC
EC Number:
236-349-2
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.267g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
374.518g/mol
Monoisotopic Mass:
374.267g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Separation of alpha-cyclohexylmandelic acid enantiomers using biphasic chiral recognition high-speed counter-current chromatography. | Journal of chromatography. A 20100430 |
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