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(±)-2-Butanol
CAS: 15892-23-6 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15892-23-6
Molecular Formula:
C4H10O
Molecular Weight:
74.12299999999999 g/mol
Names and Synonyms:
(±)-2-Butanol
Synonym
2-Butanol
Synonym
sec-Butyl alcohol
Synonym
CCS 301
Synonym
sec-Butanol
Synonym
Ethylmethyl carbinol
Synonym
2-Hydroxybutane
Synonym
Methylethylcarbinol
Synonym
3-Butanol
Synonym
1-Methyl-1-propanol
Synonym
1-Methylpropyl alcohol
Synonym
s-Butanol
Synonym
s-Butyl alcohol
Synonym
dl-sec-Butanol
Synonym
dl-Methylethylcarbinol
Synonym
DL-Butan-2-ol
Synonym
(±)-2-Butanol
Synonym
Racemic-2-butanol
Synonym
NSC 25499
Synonym
Identifiers:
SMILES:
CCC(C)O
InChI:
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
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 | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 99.5 °C None | Legacy Database |
| cas-canonical-smile | OC(C)CC None | Legacy Database |
| cas-density | 0.8063 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BTANRVKWQNVYAZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -114 °C None | Legacy Database |
| cas-name | (±)-2-Butanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.971799999999995 | RDKit |