chempirical

Trihydroxystearin

C57H110O9CAS 139-44-6939.50 g/mol

Open in Covalent MOL file
OHOOOOOHOOHO
AlcoholEster

Properties

Molecular formula
C57H110O9
Molar mass
939.50 g/mol
Exact mass
938.8150 Da
Melting point
89.4 °C
logP
15.68Crippen estimate
Polar surface area
139.6 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
53

Hazards

Not classified as hazardous under GHS by 40 ECHA notifiers. Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
139-44-6
SMILES
CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIKey
WCOXQTXVACYMLM-UHFFFAOYSA-N
InChI
InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3

Weigh it out

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

Names and synonyms

23 names · show all
  • Octadecanoic acid, 12-hydroxy-, 1,1′,1′′-(1,2,3-propanetriyl) ester
  • Octadecanoic acid, 12-hydroxy-, 1,2,3-propanetriyl ester
  • Octadecanoic acid, 12-hydroxy-, triester with glycerol
  • Glycerol, tris(12-hydroxyoctadecanoate)
  • Glyceryl tris(12-hydroxystearate)
  • Tri-12-hydroxystearin
  • 12-Hydroxystearic acid triglyceride
  • Glycerol tris(12-hydroxystearate)
  • Glycerol 12-hydroxystearate
  • Kao wax 85
  • K 3 (Wax)
  • K 3
  • Rikemal TG 12
  • K 3 Wax 200
  • Flowtone R
  • Glycerine tris(12-hydroxystearate)
  • Kao wax 85P
  • Cutina BW
  • Thixcin R
  • NSC 2389
  • Rheocin
  • Reosin
  • Kawastar CR

Work with Trihydroxystearin

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

Axona538-23-878 % similar Trilaurin538-24-978 % similar Tripalmitin555-44-278 % similar Tricaprin621-71-678 % similar Triolein122-32-768 % similar (±)-1,2-Dipalmitoylglycerol40290-32-268 % similar 1,2-Dioctanoyl-sn-glycerol60514-48-968 % similar Methyl 12-hydroxystearate141-23-166 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook