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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 Weight:
74.12299999999999 g/mol
Names and Synonyms:
(+)-2-Butanol
Common Name
(S)-(-)-2-Butanol
Synonym
(1S)-1-Methylpropan-1-ol
Synonym
(S)-(+)-sec-Butanol
Synonym
(2S)-2-Butanol
Synonym
(S)-sec-Butyl alcohol
Synonym
(S)-sec-Butanol
Synonym
d-Butanol
Synonym
L-2-Butanol
Synonym
(S)-2-Butanol
Synonym
(+)-2-Butanol
Synonym
(S)-(+)-2-Butanol
Synonym
2-Butanol, (S)-
Synonym
sec-Butyl alcohol, (S)-(+)-
Synonym
2-Butanol, (2S)-
Synonym
Identifiers:
SMILES:
CC[C@H](C)O
InChI:
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.12299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.07316494 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 | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7771999999999999 | RDKit |
| molecular_mass | 74.12 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 97.5-98 °C @ Press: 745 Torr None | Legacy Database |
| cas-canonical-smile | OC(C)CC None | Legacy Database |
| cas-density | 0.804 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BTANRVKWQNVYAZ-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (+)-2-Butanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.971799999999995 | RDKit |