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(+)-2-Butanol
CAS: 4221-99-2 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4221-99-2
Molecular Formula:
C4H10O
Molecular Mass:
74.12 g/mol
Names and Synonyms:
(+)-2-Butanol
2-Butanol, (2S)-
sec-Butyl alcohol, (S)-(+)-
2-Butanol, (S)-
(S)-(+)-2-Butanol
(+)-2-Butanol
(S)-2-Butanol
L-2-Butanol
d-Butanol
(S)-sec-Butanol
(S)-sec-Butyl alcohol
(2S)-2-Butanol
(S)-(+)-sec-Butanol
(1S)-1-Methylpropan-1-ol
(S)-(-)-2-Butanol
Identifiers:
SMILES:
CC[C@H](C)O
InChI:
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1
Key Properties
Boiling Point
97.5-98 °C @ Press: 745 Torr
CAS Common Chemistry
Density
0.80 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.07316494 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.804 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 97.5-98 °C @ Press: 745 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTANRVKWQNVYAZ-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (+)-2-Butanol | 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 | 20.23 Ų | RDKit |
| LogP | 0.7771999999999999 | RDKit |
| Molar Refractivity | 21.971799999999995 | RDKit |
