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Pentaerythritol
CAS: 115-77-5 | C5H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-77-5
Molecular Formula:
C5H12O4
Molecular Weight:
136.147 g/mol
Names and Synonyms:
Pentaerythritol
1,3-Propanediol, 2,2-bis(hydroxymethyl)-
Pentaerythritol
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
Identifiers:
SMILES:
OCC(CO)(CO)CO
InChI:
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.15 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentaerythritol None | Legacy Database |
| cas-boiling-point | 276 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | OCC(CO)(CO)CO None | Legacy Database |
| cas-density | 1.399 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WXZMFSXDPGVJKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 260 °C None | Legacy Database |
| cas-name | Pentaerythritol None | Legacy Database |
| wikipedia-name | Pentaerythritol None | Legacy Database |
| LogP | -2.058 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.147 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.073558864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.77619999999999 | RDKit |
