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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
Names and Synonyms:
Dibutyl Succinate
Butanedioic acid, 1,4-dibutyl ester
Succinic acid, dibutyl ester
Butanedioic acid, dibutyl ester
Succinic acid di-n-butyl ester
Tabatrex
Di-n-butyl succinate
Tabutrex
Dibutyl succinate
NSC 1502
Identifiers:
SMILES:
CCCCOC(=O)CCC(=O)OCCCC
InChI:
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
274.5 °C
CAS Common Chemistry
Melting Point
-29.0 °C
CAS Common Chemistry
Density
0.98 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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999992 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9768 g/cm3 @ Temp: 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 |
| LogP | 2.4532000000000007 | RDKit |
| Molar Refractivity | 60.968000000000046 | RDKit |
