chempirical

Pentaerythritol

C5H12O4CAS 115-77-5136.15 g/mol

Open in Covalent MOL file
HOHOHOOH
Alcohol

Properties

Molecular formula
C5H12O4
Molar mass
136.15 g/mol
Exact mass
136.0736 Da
Density
1.399 g/mL (at 25 °C)
Melting point
260 °C
Boiling point
276 °C (at 30 Torr)
pKa
14.1
Flash point
240 °C (open cup)
Water solubility
72.3 g/L (25 °C)
logP
-2.06Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 1,001 ECHA notifiers. Aggregated from 1,001 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
115-77-5
SMILES
OCC(CO)(CO)CO
InChIKey
WXZMFSXDPGVJKK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

Weigh it out

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

Names and synonyms

38 names · show all
  • 1,3-Propanediol, 2,2-bis(hydroxymethyl)-
  • 2,2-Bis(hydroxymethyl)-1,3-propanediol
  • Auxinutril
  • Hercules P 6
  • Maxinutril
  • Monopentek
  • Penetek
  • Pentek
  • Tetra(hydroxymethyl)methane
  • Tetrakis(hydroxymethyl)methane
  • Tetramethylolmethane
  • PE 200
  • Metab-auxil
  • Monopentaerythritol
  • THME
  • PET 020
  • Neulizer P
  • PE 200 (diol)
  • NSC 8100
  • Pentarit S
  • Pentarit
  • Charmor PM 15
  • Flammex DPE
  • Charmor PM 40
  • CP 500G
  • Charmor PM
  • PER
  • Microlon 93
  • Penta powder 325
  • P 100
  • P 100 (Alcohol)
  • Penta-R
  • Pentarit T
  • Voxtar M 100
  • Pentaerythrotol
  • 2,2-Bis(hydroxymethyl)propane-1,3-diol
  • Pentarit TS
  • JLS Penta

Reactions

Work with Pentaerythritol

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

1,1-Cyclopropanedimethanol39590-81-367 % similar 2,2-Diethyl-1,3-propanediol115-76-453 % similar Dipentaerythritol126-58-953 % similar Pentaerythritol tribromide1522-92-553 % similar 2,2-Bis(bromomethyl)-1,3-propanediol3296-90-053 % similar Trimethylolpropane77-99-653 % similar Tricyclo[3.3.1.13,7]decane-1-methanol770-71-847 % similar Trimethylolethane77-85-043 % similar

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

Same formula

Tetramethoxymethane1850-14-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia