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Molecule
Pentek
CAS: 115-77-5 · C5H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-77-5
- Molecular Formula
- C5H12O4
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
115-77-5
SMILES
OCC(CO)(CO)CO
InChI Key
WXZMFSXDPGVJKK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
Names and Synonyms
- Pentek Synonym
- Pentaerythritol Synonym
- 1,3-Propanediol, 2,2-bis(hydroxymethyl)- Synonym
- Pentaerythritol Synonym
- 2,2-Bis(hydroxymethyl)-1,3-propanediol Synonym
- Auxinutril Synonym
- Hercules P 6 Synonym
- Maxinutril Synonym
- Monopentek Synonym
- Penetek Synonym
- Tetra(hydroxymethyl)methane Synonym
- Tetrakis(hydroxymethyl)methane Synonym
- Tetramethylolmethane Synonym
- PE 200 Synonym
- Metab-Auxil Synonym
- Monopentaerythritol Synonym
- THME Synonym
- PET 020 Synonym
- Neulizer P Synonym
- PE 200 (diol) Synonym
- NSC 8100 Synonym
- Pentarit S Synonym
- Pentarit Synonym
- Charmor PM 15 Synonym
- Flammex DPE Synonym
- Charmor PM 40 Synonym
- CP 500G Synonym
- Charmor PM Synonym
- PER Synonym
- Microlon 93 Synonym
- Penta Powder 325 Synonym
- P 100 Synonym
- P 100 (alcohol) Synonym
- Penta-R Synonym
- Pentarit T Synonym
- Voxtar M 100 Synonym
- Pentaerythrotol Synonym
- 2,2-Bis(hydroxymethyl)propane-1,3-diol Synonym
- Pentarit TS Synonym
- JLS Penta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.147 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.399 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentaerythritol | CAS Common Chemistry |
| Canonical SMILES | OCC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXZMFSXDPGVJKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Pentaerythritol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | -2.058 | RDKit |
| Molar Refractivity | 30.77619999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.073558864 g/mol | RDKit |
| Boiling Point | 276 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 136.15 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
