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Dipropyl Adipate
CAS: 106-19-4 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-19-4
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Dipropyl Adipate
Hexanedioic acid, 1,6-dipropyl ester
Adipic acid, dipropyl ester
Hexanedioic acid, dipropyl ester
Dipropyl adipate
Di-n-propyl adipate
Dipropyl hexanedioate
Adipic acid di-n-propyl ester
NSC 4894
Identifiers:
SMILES:
CCCOC(=O)CCCCC(=O)OCCC
InChI:
InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
155 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
-15.7 °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 |
| 0.9804 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)CCCCC(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKOUWLLFHNBUDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15.7 °C | CAS Common Chemistry |
| Name | Dipropyl adipate | 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 |
