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Acetyltributylcitrate
CAS: 77-90-7 | C20H34O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-90-7
Molecular Formula:
C20H34O8
Molecular Mass:
402.48 g/mol
Names and Synonyms:
Acetyltributylcitrate
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-tributyl ester
Citric acid, tributyl ester, acetate
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester
2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester
Acetyl tributyl citrate
Citroflex A 4
Tributyl 2-acetoxy-1,2,3-propanetricarboxylate
Citroflex A
Tributyl acetylcitrate
Tributyl citrate acetate
Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid
Tributyl O-acetylcitrate
Blo-trol
Acetylcitric acid tributyl ester
Acetyl butyl citrate
ATBC
Estaflex ATC
Citroflex 4A-S
Sansocizer ATBC
NSC 3894
Monocizer ATBC
Morflex ATBC
Citrofol BII
Acetyl tris-n-butyl citrate
Pacizer 6412
Tributyl 2-acetyl citrate
Scandinol SP 22
Acetyl tri-n-butyl citrate
Kanatol 3400AC
ADK Cizer PN 6810
Citrofol B 2
LC 18
LC 18 (plasticizer)
FF 454
Proviplast 2624
Plasticizer 40T
Identifiers:
SMILES:
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
InChI:
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
Key Properties
Boiling Point
172-174 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 402.48 g/mol | CAS Common Chemistry |
| 402.4840000000002 g/mol | RDKit | |
| 402.22536804799995 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.046 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyltributylcitrate | CAS Common Chemistry |
| Boiling Point | 172-174 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZCLKYGREBVARF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Acetyl tributyl citrate | CAS Common Chemistry |
| Acetyltributylcitrate | CAS Common Chemistry | |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.2 Ų | RDKit |
| LogP | 3.0984000000000016 | RDKit |
| Molar Refractivity | 101.33200000000008 | RDKit |
