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Molecule
Dipentaerythritol
CAS: 126-58-9 · C10H22O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-58-9
- Molecular Formula
- C10H22O7
- Molecular Mass
- 254.28 g/mol
Identifiers
CAS Registry Number
126-58-9
SMILES
OCC(CO)(CO)COCC(CO)(CO)CO
InChI Key
TXBCBTDQIULDIA-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2
Names and Synonyms
- Dipentaerythritol Common Name
- Charmor DP 40 Synonym
- Di-Penta 93 Synonym
- 1,3-Propanediol, 2,2′-[oxybis(methylene)]bis[2-(hydroxymethyl)- Synonym
- Dipentaerythritol Synonym
- 2,2′-[Oxybis(methylene)]bis[2-(hydroxymethyl)-1,3-propanediol] Synonym
- Bis(pentaerythritol) Synonym
- Dipentek Synonym
- Dipentalide Synonym
- Dipentarit SP Synonym
- Di-Pentarit 300 Synonym
- NSC 65881 Synonym
- Di-Pentarit Synonym
- Charmor DP 15 Synonym
- 2,2,6,6-Tetrakis(hydroxymethyl)-4-oxaheptane-1,7-diol Synonym
- Neulizer N Synonym
- Holtac D Synonym
- LK 48952 Synonym
- DPER-HY Synonym
- D 806414 Synonym
- 2,2′-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol) Synonym
- Dipenta 85 Synonym
- Dipenta 90 Synonym
- 2,2,2′,2′-Tetrakis(hydroxymethyl)-3,3′-oxydipropan-1-ol Synonym
- 2-[[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol Synonym
- DPER AR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.27899999999994 g/mol | RDKit | |
| 254.279 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(CO)(CO)COCC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXBCBTDQIULDIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-220 °C | CAS Common Chemistry |
| Name | Dipentaerythritol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.61 Ų | RDKit |
| LogP | -3.070399999999999 | RDKit |
| -3.0704 | RDKit | |
| Molar Refractivity | 58.199800000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 254.136553044 g/mol | RDKit |
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.
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MW = 254.28 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
