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Molecule
Dibutyl Adipate
CAS: 105-99-7 · C14H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-99-7
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
105-99-7
SMILES
CCCCOC(=O)CCCCC(=O)OCCCC
InChI Key
XTJFFFGAUHQWII-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Dibutyl Adipate Common Name
- Hexanedioic acid, 1,6-dibutyl ester Synonym
- Adipic acid, dibutyl ester Synonym
- Hexanedioic acid, dibutyl ester Synonym
- 3PS Synonym
- Dibutyl adipate Synonym
- Di-n-butyl adipate Synonym
- Experimental Tick Repellent 3 Synonym
- Experimental Tick Repellent 3PS Synonym
- Butyl adipate Synonym
- Dibutyl hexanedioate Synonym
- Adipic acid di-n-butyl ester Synonym
- Polycizer W 260 Synonym
- Cetiol B Synonym
- Monocizer W 260 Synonym
- NSC 8086 Synonym
- W 260 Synonym
- Adimoll DB Synonym
- 1,6-Dibutyl hexanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.358 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.956 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCC)CCCCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTJFFFGAUHQWII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32.4 °C | CAS Common Chemistry |
| Name | Dibutyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.2334000000000023 | RDKit |
| 3.2334 | RDKit | |
| Molar Refractivity | 70.20200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.183109312 g/mol | RDKit |
| Boiling Point | 145 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 258.36 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
