Back to Search
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
Names and Synonyms:
Dibutyl Adipate
Hexanedioic acid, 1,6-dibutyl ester
Adipic acid, dibutyl ester
Hexanedioic acid, dibutyl ester
3PS
Dibutyl adipate
Di-n-butyl adipate
Experimental Tick Repellent 3
Experimental Tick Repellent 3PS
Butyl adipate
Dibutyl hexanedioate
Adipic acid di-n-butyl ester
Polycizer W 260
Cetiol B
Monocizer W 260
NSC 8086
W 260
Adimoll DB
1,6-Dibutyl hexanedioate
Identifiers:
SMILES:
CCCCOC(=O)CCCCC(=O)OCCCC
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
Key Properties
Boiling Point
145 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
-32.4 °C
CAS Common Chemistry
Density
0.96 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 | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.183109312 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.956 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C @ Press: 4 Torr | 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 |
| LogP | 3.2334000000000023 | RDKit |
| Molar Refractivity | 70.20200000000006 | RDKit |
