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Molecule
1-Bromodecane
CAS: 112-29-8 · C10H21Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-29-8
- Molecular Formula
- C10H21Br
- Molecular Mass
- 221.18 g/mol
Identifiers
CAS Registry Number
112-29-8
SMILES
CCCCCCCCCCBr
InChI Key
MYMSJFSOOQERIO-UHFFFAOYSA-N
InChI
InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
Names and Synonyms
- 1-Bromodecane Systematic Name
- Decane, 1-bromo- Synonym
- 1-Bromodecane Synonym
- Decyl bromide Synonym
- n-Decyl bromide Synonym
- 1-Decyl bromide Synonym
- NSC 8780 Synonym
- 10-Bromodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.18 g/mol | CAS Common Chemistry |
| 221.182 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0683 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 240.6 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYMSJFSOOQERIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.2 °C | CAS Common Chemistry |
| Name | 1-Bromodecane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.522000000000005 | RDKit |
| 4.522 | RDKit | |
| 4.91 | chempirical lib | |
| Molar Refractivity | 56.404000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 220.082662772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 221.18 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
