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1,6-Diethyl 2,5-Dibromohexanedioate
CAS: 869-10-3 | C10H16Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
869-10-3
Molecular Formula:
C10H16Br2O4
Molecular Mass:
360.04 g/mol
Names and Synonyms:
1,6-Diethyl 2,5-Dibromohexanedioate
Hexanedioic acid, 2,5-dibromo-, 1,6-diethyl ester
Hexanedioic acid, 2,5-dibromo-, diethyl ester
1,6-Diethyl 2,5-dibromohexanedioate
Diethyl 2,5-dibromoadipate
Diethyl 2,5-dibromohexanedioate
Diethyl α,α′-dibromoadipate
2,5-Dibromohexanedioic acid diethyl ester
NSC 49144
Identifiers:
SMILES:
CCOC(=O)C(Br)CCC(Br)C(=O)OCC
InChI:
InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3
Key Properties
Boiling Point
195 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
75 °C
CAS Common Chemistry
Density
1.55 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 | 360.04 g/mol | CAS Common Chemistry |
| 360.0420000000001 g/mol | RDKit | |
| 357.94153319199995 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5501 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CCC(Br)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBCNJHBDCUBIPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 1,6-Diethyl 2,5-dibromohexanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.4198000000000004 | RDKit |
| Molar Refractivity | 67.93000000000004 | RDKit |
