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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
Names and Synonyms:
Tributyl Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester
Citric acid, tributyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester
Citroflex 4
Tributyl citrate
Tri-n-butyl citrate
Butyl citrate
2-Hydroxy-1,2,3-propanetricarboxylic acid tributyl ester
Citroflex C 4
NSC 8491
Morflex TBC
Citrofol BI
Citrofol B 1
Scandinol SP 21
Uniplex 83
TBC
Identifiers:
SMILES:
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
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
Key Properties
Boiling Point
170-180 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
-20 °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 | 360.45 g/mol | CAS Common Chemistry |
| 360.4470000000002 g/mol | RDKit | |
| 360.214803364 g/mol | RDKit | |
| Boiling Point | 170-180 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.5276000000000005 | RDKit |
| Molar Refractivity | 91.78480000000006 | RDKit |
