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34338-96-0 | (2S,5S)-Hexane-2,5-diol
CAS No: 34338-96-0 Catalog No: AG003BPO MDL No:MFCD00082583
Product Description
Catalog Number:
AG003BPO
Chemical Name:
(2S,5S)-Hexane-2,5-diol
CAS Number:
34338-96-0
Molecular Formula:
C6H14O2
Molecular Weight:
118.1742
MDL Number:
MFCD00082583
IUPAC Name:
(2S,5S)-hexane-2,5-diol
InChI:
InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChI Key:
OHMBHFSEKCCCBW-WDSKDSINSA-N
SMILES:
C[C@@H](CC[C@@H](O)C)O
Properties
Complexity:
46.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
118.099g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
118.176g/mol
Monoisotopic Mass:
118.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Highly efficient and stereoselective biosynthesis of (2S,5S)-hexanediol with a dehydrogenase from Saccharomyces cerevisiae. | Organic & biomolecular chemistry 20100407 |
| Engineering cofactor preference of ketone reducing biocatalysts: A mutagenesis study on a γ-diketone reductase from the yeast Saccharomyces cerevisiae serving as an example. | International journal of molecular sciences 20100101 |
| Laboratory evolution of Pyrococcus furiosus alcohol dehydrogenase to improve the production of (2S,5S)-hexanediol at moderate temperatures. | Extremophiles : life under extreme conditions 20080701 |
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