chempirical

(3R,6R)-3,6-Octanediol

C8H18O2CAS 129619-37-0146.23 g/mol

Open in Covalent MOL file
OHOH
Alcohol

Properties

Molecular formula
C8H18O2
Molar mass
146.23 g/mol
Exact mass
146.1307 Da
logP
1.31Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
129619-37-0
SMILES
CC[C@H](CC[C@@H](CC)O)O
InChIKey
BCKOQWWRTRBSGR-HTQZYQBOSA-N
InChI
InChI=1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

Weigh it out

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

Work with (3R,6R)-3,6-Octanediol

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

Similar compounds

3-Pentanol584-02-173 % similar 3-Hexanol623-37-072 % similar 3-Heptanol589-82-265 % similar 4-Ethylcyclohexanol4534-74-163 % similar 3-Octanol20296-29-162 % similar 3-Octanol589-98-062 % similar 3-Decanol1565-81-759 % similar 3-Nonanol624-51-159 % similar

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

Same formula

2,5-Dimethyl-2,5-hexanediol110-03-2 Di-tert-butyl peroxide110-05-4 1,2-Octanediol1117-86-8 2-Hexoxyethanol112-25-4 2,2,4-Trimethyl-1,3-pentanediol144-19-4 2-(2-Ethoxyethoxy)-2-methylpropane51422-54-9 1,8-Octanediol629-41-4 Etohexadiol94-96-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook