Back to Search
Di-O-Benzoyldiethylene Glycol
CAS: 120-55-8 | C18H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-55-8
Molecular Formula:
C18H18O5
Molecular Mass:
314.34 g/mol
Names and Synonyms:
Di-O-Benzoyldiethylene Glycol
Ethanol, 2,2′-oxybis-, 1,1′-dibenzoate
Diethylene glycol, dibenzoate
Ethanol, 2,2′-oxybis-, dibenzoate
Di-O-benzoyldiethylene glycol
2-[2-(Benzoyloxy)ethoxy]ethyl benzoate
Benzoflex S 45
Benzoflex 2-45
Benzoflex 2-42
K-Flex DE
Flexol 2GB
Monocizer PB 3
PB 3
Velsicol 2-45
PB 3A
Monocizer PB 3A
DEDB
Identifiers:
SMILES:
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
Key Properties
Boiling Point
225-227 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
-28 °C
CAS Common Chemistry
Density
1.20 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 | 314.34 g/mol | CAS Common Chemistry |
| 314.33700000000005 g/mol | RDKit | |
| 314.11542367600003 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 225-227 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCOC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NXQMCAOPTPLPRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -28 °C | CAS Common Chemistry |
| Name | Di-O-benzoyldiethylene glycol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| LogP | 2.7170000000000005 | RDKit |
| Molar Refractivity | 84.26800000000004 | RDKit |
