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Monomethyl Terephthalate
CAS: 1679-64-7 | C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1679-64-7
Molecular Formula:
C9H8O4
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Monomethyl Terephthalate
1,4-Benzenedicarboxylic acid, 1-methyl ester
1,4-Benzenedicarboxylic acid, monomethyl ester
Terephthalic acid, monomethyl ester
Hydrogen methyl terephthalate
Methyl hydrogen terephthalate
Monomethyl terephthalate
4-(Methoxycarbonyl)benzoic acid
4-(Carbomethoxy)benzoic acid
p-Carbomethoxybenzoic acid
p-(Methoxycarbonyl)benzoic acid
Methyl p-carboxybenzoate
Methyl p-phthalate
Methyl 4-carboxybenzoate
NSC 210838
4-[(Methyloxy)carbonyl]benzoic acid
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
Key Properties
Melting Point
239 °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 | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| 180.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=REIDAMBAPLIATC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Monomethyl terephthalate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.1714 | RDKit |
| Molar Refractivity | 44.740800000000014 | RDKit |
