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Molecule
Dibutyl Succinate
CAS: 141-03-7 · C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141-03-7
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
141-03-7
SMILES
CCCCOC(=O)CCC(=O)OCCCC
InChI Key
YUXIBTJKHLUKBD-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
Names and Synonyms
- Dibutyl Succinate Synonym
- Butanedioic acid, 1,4-dibutyl ester Synonym
- Succinic acid, dibutyl ester Synonym
- Butanedioic acid, dibutyl ester Synonym
- Succinic acid di-n-butyl ester Synonym
- Tabatrex Synonym
- Di-n-butyl succinate Synonym
- Tabutrex Synonym
- Dibutyl succinate Synonym
- NSC 1502 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999992 g/mol | RDKit | |
| 230.304 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9768 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 274.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUXIBTJKHLUKBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.0 °C | CAS Common Chemistry |
| Name | Dibutyl succinate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.4532000000000007 | RDKit |
| 2.4532 | RDKit | |
| Molar Refractivity | 60.968000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 230.30 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
