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Neopentyl Glycol Dibenzoate
CAS: 4196-89-8 | C19H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4196-89-8
Molecular Formula:
C19H20O4
Molecular Mass:
312.37 g/mol
Names and Synonyms:
Neopentyl Glycol Dibenzoate
1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate
1,3-Propanediol, 2,2-dimethyl-, dibenzoate
2,2-Dimethyltrimethylene benzoate
Neopentyl glycol dibenzoate
Benzoflex S 312
2,2-Dimethyl-1,3-propanediol dibenzoate
NSC 166504
2,2-Dimethyl-1,3-propylene glycol dibenzoate
Uniplex 512
Identifiers:
SMILES:
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
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
Key Properties
Melting Point
49 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 312.37 g/mol | CAS Common Chemistry |
| 312.365 g/mol | RDKit | |
| 312.13615912 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 |
| Molar Refractivity | 87.23000000000005 | RDKit |
