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Molecule
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
Identifiers
CAS Registry Number
869-10-3
SMILES
CCOC(=O)C(Br)CCC(Br)C(=O)OCC
InChI Key
UBCNJHBDCUBIPB-UHFFFAOYSA-N
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
Names and Synonyms
- 1,6-Diethyl 2,5-Dibromohexanedioate Synonym
- Hexanedioic acid, 2,5-dibromo-, 1,6-diethyl ester Synonym
- Hexanedioic acid, 2,5-dibromo-, diethyl ester Synonym
- 1,6-Diethyl 2,5-dibromohexanedioate Synonym
- Diethyl 2,5-dibromoadipate Synonym
- Diethyl 2,5-dibromohexanedioate Synonym
- Diethyl α,α′-dibromoadipate Synonym
- 2,5-Dibromohexanedioic acid diethyl ester Synonym
- NSC 49144 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.04 g/mol | CAS Common Chemistry |
| 360.0420000000001 g/mol | RDKit | |
| 360.042 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5501 g/cm3 @ 20 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.4198000000000004 | RDKit |
| 2.4198 | RDKit | |
| Molar Refractivity | 67.93000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 357.94153319199995 g/mol | RDKit |
| Boiling Point | 195 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 360.04 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
