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Molecule
Acetyltributylcitrate
CAS: 77-90-7 · C20H34O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-90-7
- Molecular Formula
- C20H34O8
- Molecular Mass
- 402.48 g/mol
Identifiers
CAS Registry Number
77-90-7
SMILES
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
InChI Key
QZCLKYGREBVARF-UHFFFAOYSA-N
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
Names and Synonyms
- Acetyltributylcitrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-tributyl ester Synonym
- Citric acid, tributyl ester, acetate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester Synonym
- 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester Synonym
- Acetyl tributyl citrate Synonym
- Citroflex A 4 Synonym
- Tributyl 2-acetoxy-1,2,3-propanetricarboxylate Synonym
- Citroflex A Synonym
- Tributyl acetylcitrate Synonym
- Tributyl citrate acetate Synonym
- Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid Synonym
- Tributyl O-acetylcitrate Synonym
- Blo-trol Synonym
- Acetylcitric acid tributyl ester Synonym
- Acetyl butyl citrate Synonym
- ATBC Synonym
- Estaflex ATC Synonym
- Citroflex 4A-S Synonym
- Sansocizer ATBC Synonym
- NSC 3894 Synonym
- Monocizer ATBC Synonym
- Morflex ATBC Synonym
- Citrofol BII Synonym
- Acetyl tris-n-butyl citrate Synonym
- Pacizer 6412 Synonym
- Tributyl 2-acetyl citrate Synonym
- Scandinol SP 22 Synonym
- Acetyl tri-n-butyl citrate Synonym
- Kanatol 3400AC Synonym
- ADK Cizer PN 6810 Synonym
- Citrofol B 2 Synonym
- LC 18 Synonym
- LC 18 (plasticizer) Synonym
- FF 454 Synonym
- Proviplast 2624 Synonym
- Plasticizer 40T Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.48 g/mol | CAS Common Chemistry |
| 402.4840000000002 g/mol | RDKit | |
| 402.484 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.046 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyltributylcitrate | 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 |
| 3.0984 | RDKit | |
| Molar Refractivity | 101.33200000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 402.22536804799995 g/mol | RDKit |
| Boiling Point | 172-174 °C @ 1 Torr | CAS Common Chemistry |
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 |
|---|
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.
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MW = 402.48 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
