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Molecule
Neopentyl Glycol Dibenzoate
CAS: 4196-89-8 · C19H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4196-89-8
- Molecular Formula
- C19H20O4
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
4196-89-8
SMILES
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI Key
DYJIIMFHSZKBDY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
Names and Synonyms
- Neopentyl Glycol Dibenzoate Common Name
- 1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate Synonym
- 1,3-Propanediol, 2,2-dimethyl-, dibenzoate Synonym
- 2,2-Dimethyltrimethylene benzoate Synonym
- Neopentyl glycol dibenzoate Synonym
- Benzoflex S 312 Synonym
- 2,2-Dimethyl-1,3-propanediol dibenzoate Synonym
- NSC 166504 Synonym
- 2,2-Dimethyl-1,3-propylene glycol dibenzoate Synonym
- Uniplex 512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.365 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)(C)COC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYJIIMFHSZKBDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Neopentyl glycol dibenzoate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 3.726600000000003 | RDKit |
| 3.7266 | RDKit | |
| Molar Refractivity | 87.23000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 312.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 312.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20O4.
