(3R,4R)-1,2-Diisopropylethanediol - CAS 115889-27-5

Catalog:	BB066672
Product Name:	(3R,4R)-1,2-Diisopropylethanediol
CAS:	115889-27-5
Synonyms:	(3R,4R)-2,5-Dimethyl-3,4-hexanediol; 2,5-Dimethyl-4-hydroxy-3-hexanol

Technical Data

Computed Properties

IUPAC Name:	(3R,4R)-2,5-dimethylhexane-3,4-diol
Description:	(3R,4R)-1,2-Diisopropylethanediol is an intermediate in the synthesis of pteridine derivatives with potential protective effects with vibrio cholerae infection.
Molecular Weight:	146.23
Molecular Formula:	C8H18O2
Canonical SMILES:	CC(C)C(C(C(C)C)O)O
InChI:	InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8-/m1/s1
InChI Key:	UEGKGPFVYRPVCC-HTQZYQBOSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate
Appearance:	White Solid
References:	Dominguez, D.M., et al. Euro. J. Org. Chem., 18, 2940 (2007).

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Complexity:	77.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	146.130679813
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	146.130679813
Rotatable Bond Count:	3
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7