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Molecule
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
Identifiers
CAS Registry Number
1679-64-7
SMILES
COC(=O)c1ccc(C(=O)O)cc1
InChI Key
REIDAMBAPLIATC-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
Names and Synonyms
- Monomethyl Terephthalate Common Name
- 1,4-Benzenedicarboxylic acid, 1-methyl ester Synonym
- 1,4-Benzenedicarboxylic acid, monomethyl ester Synonym
- Terephthalic acid, monomethyl ester Synonym
- Hydrogen methyl terephthalate Synonym
- Methyl hydrogen terephthalate Synonym
- Monomethyl terephthalate Synonym
- 4-(Methoxycarbonyl)benzoic acid Synonym
- 4-(Carbomethoxy)benzoic acid Synonym
- p-Carbomethoxybenzoic acid Synonym
- p-(Methoxycarbonyl)benzoic acid Synonym
- Methyl p-carboxybenzoate Synonym
- Methyl p-phthalate Synonym
- Methyl 4-carboxybenzoate Synonym
- NSC 210838 Synonym
- 4-[(Methyloxy)carbonyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.1714 | RDKit |
| Molar Refractivity | 44.740800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
