chempirical

Diglycerin

C6H14O5CAS 627-82-7166.17 g/mol

Open in Covalent MOL file
HOOHOOHOH
AlcoholEther

Properties

Molecular formula
C6H14O5
Molar mass
166.17 g/mol
Exact mass
166.0841 Da
Density
1.2813 g/mL (at 20 °C)
Melting point
319 °C
Boiling point
210–215 °C (at 15 Torr)
logP
-2.29Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 91 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
627-82-7
SMILES
OCC(O)COCC(O)CO
InChIKey
GPLRAVKSCUXZTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2

Weigh it out

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

Names and synonyms

9 names
  • Bis(2,3-dihydroxypropyl) ether
  • 1,2-Propanediol, 3,3′-oxybis-
  • 1,2-Propanediol, 3,3′-oxydi-
  • 3,3′-Oxybis[1,2-propanediol]
  • α,α′-Diglycerol
  • 4-Oxaheptane-1,2,6,7-tetrol
  • 3,3′-Oxydi-1,2-propanediol
  • NSC 8689
  • α,α-Diglycerol

Work with Diglycerin

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.

Diglycerin59113-36-9

Similar compounds

Polyglycerin-356090-54-194 % similar Decaglycerin9041-07-094 % similar Oxetan-3-ol7748-36-965 % similar Batyl alcohol544-62-762 % similar Glyceryl allyl ether123-34-260 % similar 3-(2-Propyn-1-yloxy)-1,2-propanediol13580-38-660 % similar 3-Methoxy-1,2-propanediol36887-04-459 % similar 3-Methoxy-1,2-propanediol623-39-259 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook