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(S)-Sec-Butylamine
CAS: 513-49-5 | C4H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-49-5
Molecular Formula:
C4H11N
Molecular Weight:
73.13900000000001 g/mol
Names and Synonyms:
(S)-Sec-Butylamine
Common Name
(2S)-Butan-2-amine
Synonym
(2S)-Butan-2-amine
Synonym
[(1S)-1-Methylpropyl]amine
Synonym
(S)-N-sec-Butylamine
Synonym
(S)-(+)-2-Butylamine
Synonym
(S)-2-Butylamine
Synonym
(S)-1-Methylpropylamine
Synonym
(S)-(+)-sec-Butylamine
Synonym
(+)-2-Aminobutane
Synonym
(S)-2-Aminobutane
Synonym
(S)-2-Butanamine
Synonym
(S)-(+)-2-Aminobutane
Synonym
(+)-(S)-sec-Butylamine
Synonym
(+)-2-Butylamine
Synonym
(S)-sec-Butylamine
Synonym
(+)-sec-Butylamine
Synonym
(2S)-2-Butanamine
Synonym
2-Butanamine, (S)-
Synonym
sec-Butylamine, (S)-
Synonym
2-Butanamine, (2S)-
Synonym
Identifiers:
SMILES:
CC[C@H](C)N
InChI:
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 73.14 g/mol | Legacy Database |
| cas-boiling-point | 62.5 °C None | Legacy Database |
| cas-canonical-smile | NC(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BHRZNVHARXXAHW-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (S)-sec-Butylamine None | Legacy Database |
| LogP | 0.7436 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 73.13900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 73.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.940399999999997 | RDKit |