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(2S)-1-Bromo-2-Methylbutane
CAS: 534-00-9 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
534-00-9
Molecular Formula:
C5H11Br
Molecular Weight:
151.047 g/mol
Names and Synonyms:
(2S)-1-Bromo-2-Methylbutane
Butane, 1-bromo-2-methyl-, (2S)-
Butane, 1-bromo-2-methyl-, (S)-(+)-
Butane, 1-bromo-2-methyl-, (S)-
(2S)-1-Bromo-2-methylbutane
(+)-1-Bromo-2-methylbutane
d-Amyl bromide
(+)-(S)-1-Bromo-2-methylbutane
(S)-(+)-1-Bromo-2-methylbutane
(+)-2-Methylbutyl bromide
(+)-2-Methyl-1-bromobutane
(S)-2-Methyl-1-bromobutane
(S)-1-Bromo-2-methylbutane
(S)-(+)-2-Methyl-1-bromobutane
(S)-2-Methylbutyl bromide
S(+)-1-Bromo-2-methylbutane
1-Bromo-2-(S)-methylbutane
(2S)-1-Bromo-2-methylbutane
Identifiers:
SMILES:
CC[C@H](C)CBr
InChI:
InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.05 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database | |
| cas-boiling-point | 121.6 °C | Legacy Database | |
| cas-canonical-smile | BrCC(C)CC | Legacy Database | |
| cas-density | 1.217 g/cm3 @ Temp: 32 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=XKVLZBNEPALHIO-YFKPBYRVSA-N | Legacy Database | |
| cas-name | (2S)-1-Bromo-2-methylbutane | Legacy Database | |
| LogP | 2.4274000000000004 | RDKit | |
| Molecular | Molecular Weight | 151.047 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.004412452 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 33.24899999999999 | RDKit |
