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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 Mass
- 73.14 g/mol
Identifiers
CAS Registry Number
513-49-5
SMILES
CC[C@H](C)N
InChI Key
BHRZNVHARXXAHW-BYPYZUCNSA-N
InChI
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1
Names and Synonyms
- (S)-Sec-Butylamine Common Name
- 2-Butanamine, (2S)- Synonym
- sec-Butylamine, (S)- Synonym
- 2-Butanamine, (S)- Synonym
- (2S)-2-Butanamine Synonym
- (+)-sec-Butylamine Synonym
- (S)-sec-Butylamine Synonym
- (+)-2-Butylamine Synonym
- (+)-(S)-sec-Butylamine Synonym
- (S)-(+)-2-Aminobutane Synonym
- (S)-2-Butanamine Synonym
- (S)-2-Aminobutane Synonym
- (+)-2-Aminobutane Synonym
- (S)-(+)-sec-Butylamine Synonym
- (S)-1-Methylpropylamine Synonym
- (S)-2-Butylamine Synonym
- (S)-(+)-2-Butylamine Synonym
- (S)-N-sec-Butylamine Synonym
- [(1S)-1-Methylpropyl]amine Synonym
- (2S)-Butan-2-amine Synonym
- (2S)-Butan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.14 g/mol | CAS Common Chemistry |
| 73.13900000000001 g/mol | RDKit | |
| 73.139 g/mol | RDKit | |
| Boiling Point | 62.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHRZNVHARXXAHW-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (S)-sec-Butylamine | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.7436 | RDKit |
| Molar Refractivity | 23.940399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 73.08914935199999 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
Related
Related molecules
Other compounds with formula C4H11N.
