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Molecule
Trimethyl Citrate
CAS: 1587-20-8 · C9H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1587-20-8
- Molecular Formula
- C9H14O7
- Molecular Mass
- 234.20 g/mol
Identifiers
CAS Registry Number
1587-20-8
SMILES
COC(=O)CC(O)(CC(=O)OC)C(=O)OC
InChI Key
HDDLVZWGOPWKFW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
Names and Synonyms
- Trimethyl Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl ester Synonym
- Citric acid, trimethyl ester Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester Synonym
- Trimethyl citrate Synonym
- NSC 75824 Synonym
- 3-Hydroxy-3-methoxycarbonylpentanedioic acid dimethyl ester Synonym
- 1,2,3-Trimethyl 2-hydroxypropane-1,2,3-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.20 g/mol | CAS Common Chemistry |
| 234.20399999999998 g/mol | RDKit | |
| 234.204 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(O)(C(=O)OC)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDDLVZWGOPWKFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.3 °C | CAS Common Chemistry |
| Name | Trimethyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | -0.9833000000000001 | RDKit |
| -0.9833 | RDKit | |
| Molar Refractivity | 50.23180000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 234.073952788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 234.20 g/mol. Edit any field — others recompute live.
