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Molecule
(2S)-1-Bromo-2-Methylbutane
CAS: 534-00-9 · C5H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 534-00-9
- Molecular Formula
- C5H11Br
- Molecular Mass
- 151.05 g/mol
Identifiers
CAS Registry Number
534-00-9
SMILES
CC[C@H](C)CBr
InChI Key
XKVLZBNEPALHIO-YFKPBYRVSA-N
InChI
InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1
Names and Synonyms
- (2S)-1-Bromo-2-Methylbutane Synonym
- Butane, 1-bromo-2-methyl-, (2S)- Synonym
- Butane, 1-bromo-2-methyl-, (S)-(+)- Synonym
- Butane, 1-bromo-2-methyl-, (S)- Synonym
- (2S)-1-Bromo-2-methylbutane Synonym
- (+)-1-Bromo-2-methylbutane Synonym
- d-Amyl bromide Synonym
- (+)-(S)-1-Bromo-2-methylbutane Synonym
- (S)-(+)-1-Bromo-2-methylbutane Synonym
- (+)-2-Methylbutyl bromide Synonym
- (+)-2-Methyl-1-bromobutane Synonym
- (S)-2-Methyl-1-bromobutane Synonym
- (S)-1-Bromo-2-methylbutane Synonym
- (S)-(+)-2-Methyl-1-bromobutane Synonym
- (S)-2-Methylbutyl bromide Synonym
- S(+)-1-Bromo-2-methylbutane Synonym
- 1-Bromo-2-(S)-methylbutane Synonym
- (2S)-1-Bromo-2-methylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.05 g/mol | CAS Common Chemistry |
| 151.047 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.217 g/cm3 @ 32 °C | CAS Common Chemistry | |
| Boiling Point | 121.6 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XKVLZBNEPALHIO-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (2S)-1-Bromo-2-methylbutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4274000000000004 | RDKit |
| 2.4274 | RDKit | |
| Molar Refractivity | 33.24899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.004412452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 151.05 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11Br.
