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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
Names and Synonyms:
Dipentaerythritol
1,3-Propanediol, 2,2′-[oxybis(methylene)]bis[2-(hydroxymethyl)-
Dipentaerythritol
2,2′-[Oxybis(methylene)]bis[2-(hydroxymethyl)-1,3-propanediol]
Bis(pentaerythritol)
Dipentek
Dipentalide
Dipentarit SP
Di-Pentarit 300
NSC 65881
Di-Pentarit
Charmor DP 15
Charmor DP 40
Di-Penta 93
2,2,6,6-Tetrakis(hydroxymethyl)-4-oxaheptane-1,7-diol
Neulizer N
Holtac D
LK 48952
DPER-HY
D 806414
2,2′-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol)
Dipenta 85
Dipenta 90
2,2,2′,2′-Tetrakis(hydroxymethyl)-3,3′-oxydipropan-1-ol
2-[[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
DPER AR
Identifiers:
SMILES:
OCC(CO)(CO)COCC(CO)(CO)CO
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
Key Properties
Melting Point
212-220 °C
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.27899999999994 g/mol | RDKit | |
| 254.136553044 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ Temp: 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 |
| Molar Refractivity | 58.199800000000046 | RDKit |
