chempirical

(2S,5S)-(+)-Hexanediol

C6H14O2CAS 34338-96-0118.18 g/mol

Open in Covalent MOL file
OHHO
Alcohol

Properties

Molecular formula
C6H14O2
Molar mass
118.18 g/mol
Exact mass
118.0994 Da
logP
0.53Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
34338-96-0
SMILES
C[C@@H](CC[C@H](C)O)O
InChIKey
OHMBHFSEKCCCBW-WDSKDSINSA-N
InChI
InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 2,5-Hexanediol, (2S,5S)-

Work with (2S,5S)-(+)-Hexanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2,5-Hexanediol2935-44-6Stereo not defined (2R,5R)-2,5-Hexanediol17299-07-9Enantiomer

Similar compounds

5-Methyl-2-hexanol627-59-875 % similar 1,3-Butanediol107-88-065 % similar (+)-1,3-Butanediol24621-61-265 % similar (+)-2-Pentanol26184-62-365 % similar (2R)-Pentan-2-ol31087-44-265 % similar 2-Pentanol6032-29-765 % similar (-)-1,3-Butanediol6290-03-565 % similar 2,4-Pentanediol625-69-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Diethoxyethane105-57-7 2-Methyl-2,4-pentanediol107-41-5 2-Butoxyethanol111-76-2 1-Propoxy-2-propanol1569-01-3 3-Methyl-1,5-pentanediol4457-71-0 3-Methoxy-3-methyl-1-butanol56539-66-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook