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Molecule
Dibenzyl Succinate
CAS: 103-43-5 · C18H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-43-5
- Molecular Formula
- C18H18O4
- Molecular Mass
- 298.34 g/mol
Identifiers
CAS Registry Number
103-43-5
SMILES
O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1
InChI Key
ODBOBZHTGBGYCK-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
Names and Synonyms
- Dibenzyl Succinate Synonym
- Butanedioic acid, 1,4-bis(phenylmethyl) ester Synonym
- Succinic acid, dibenzyl ester Synonym
- Butanedioic acid, bis(phenylmethyl) ester Synonym
- Dibenzyl succinate Synonym
- Spasmine Synonym
- Benzyl succinate Synonym
- NSC 4047 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.34 g/mol | CAS Common Chemistry |
| 298.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CCC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODBOBZHTGBGYCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | Dibenzyl succinate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.253400000000002 | RDKit |
| 3.2534 | RDKit | |
| Molar Refractivity | 81.71000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 298.120509056 g/mol | RDKit |
| Boiling Point | 160 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 298.34 g/mol. Edit any field — others recompute live.
