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2,6-Dimethyl 2,6-Naphthalenedicarboxylate
CAS: 840-65-3 | C14H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
840-65-3
Molecular Formula:
C14H12O4
Molecular Mass:
244.25 g/mol
Names and Synonyms:
2,6-Dimethyl 2,6-Naphthalenedicarboxylate
2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester
2,6-Naphthalenedicarboxylic acid, dimethyl ester
2,6-Dimethyl 2,6-naphthalenedicarboxylate
Dimethyl 2,6-naphthalenedicarboxylate
2,6-Dicarbomethoxynaphthalene
Dimethyl 2,6-naphthalate
2,6-Naphthalic acid dimethyl ester
NSC 59387
2,6-Dimethyl naphthalene-2,6-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc2cc(C(=O)OC)ccc2c1
InChI:
InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3
Key Properties
Boiling Point
265-270 °C @ Press: 100 Torr
CAS Common Chemistry
Melting Point
181-183.5 °C
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 | 244.25 g/mol | CAS Common Chemistry |
| 244.24599999999998 g/mol | RDKit | |
| 244.073558864 g/mol | RDKit | |
| Boiling Point | 265-270 °C @ Press: 100 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC2=CC(=CC=C2C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYUVMLBYMPKZAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183.5 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl 2,6-naphthalenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.4130000000000003 | RDKit |
| Molar Refractivity | 66.62700000000002 | RDKit |
