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Molecule
Di-O-Benzoyldiethylene Glycol
CAS: 120-55-8 · C18H18O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-55-8
- Molecular Formula
- C18H18O5
- Molecular Mass
- 314.34 g/mol
Identifiers
CAS Registry Number
120-55-8
SMILES
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
InChI Key
NXQMCAOPTPLPRL-UHFFFAOYSA-N
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
Names and Synonyms
- Di-O-Benzoyldiethylene Glycol Common Name
- Ethanol, 2,2′-oxybis-, 1,1′-dibenzoate Synonym
- Diethylene glycol, dibenzoate Synonym
- Ethanol, 2,2′-oxybis-, dibenzoate Synonym
- Di-O-benzoyldiethylene glycol Synonym
- 2-[2-(Benzoyloxy)ethoxy]ethyl benzoate Synonym
- Benzoflex S 45 Synonym
- Benzoflex 2-45 Synonym
- Benzoflex 2-42 Synonym
- K-Flex DE Synonym
- Flexol 2GB Synonym
- Monocizer PB 3 Synonym
- PB 3 Synonym
- Velsicol 2-45 Synonym
- PB 3A Synonym
- Monocizer PB 3A Synonym
- DEDB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.33700000000005 g/mol | RDKit | |
| 314.337 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | 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 |
| 61.83 Ų | RDKit | |
| LogP | 2.7170000000000005 | RDKit |
| 2.717 | RDKit | |
| 2.58 | chempirical lib | |
| Molar Refractivity | 84.26800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 314.11542367600003 g/mol | RDKit |
| Boiling Point | 225-227 °C @ 3 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 = 314.34 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O5.
