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Molecule
Tributyl Citrate
CAS: 77-94-1 · C18H32O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-94-1
- Molecular Formula
- C18H32O7
- Molecular Mass
- 360.45 g/mol
Identifiers
CAS Registry Number
77-94-1
SMILES
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChI Key
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
Names and Synonyms
- Tributyl Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester Synonym
- Citric acid, tributyl ester Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester Synonym
- Citroflex 4 Synonym
- Tributyl citrate Synonym
- Tri-n-butyl citrate Synonym
- Butyl citrate Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid tributyl ester Synonym
- Citroflex C 4 Synonym
- NSC 8491 Synonym
- Morflex TBC Synonym
- Citrofol BI Synonym
- Citrofol B 1 Synonym
- Scandinol SP 21 Synonym
- Uniplex 83 Synonym
- TBC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.45 g/mol | CAS Common Chemistry |
| 360.4470000000002 g/mol | RDKit | |
| 360.447 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)CC(O)(C(=O)OCCCC)CC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFOZVQLOBQUTQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Tributyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 2.5276000000000005 | RDKit |
| 2.5276 | RDKit | |
| Molar Refractivity | 91.78480000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 360.214803364 g/mol | RDKit |
| Boiling Point | 170-180 °C @ 11 Torr | CAS Common Chemistry |
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
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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 = 360.45 g/mol. Edit any field — others recompute live.
