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Molecule
(+)-2-Butanol
CAS: 4221-99-2 · C4H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4221-99-2
- Molecular Formula
- C4H10O
- Molecular Mass
- 74.12 g/mol
Identifiers
CAS Registry Number
4221-99-2
SMILES
CC[C@H](C)O
InChI Key
BTANRVKWQNVYAZ-BYPYZUCNSA-N
InChI
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1
Names and Synonyms
- (+)-2-Butanol Common Name
- 2-Butanol, (2S)- Synonym
- sec-Butyl alcohol, (S)-(+)- Synonym
- 2-Butanol, (S)- Synonym
- (S)-(+)-2-Butanol Synonym
- (+)-2-Butanol Synonym
- (S)-2-Butanol Synonym
- L-2-Butanol Synonym
- d-Butanol Synonym
- (S)-sec-Butanol Synonym
- (S)-sec-Butyl alcohol Synonym
- (2S)-2-Butanol Synonym
- (S)-(+)-sec-Butanol Synonym
- (1S)-1-Methylpropan-1-ol Synonym
- (S)-(-)-2-Butanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.123 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.804 g/cm3 | 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 |
| 0.7772 | RDKit | |
| Molar Refractivity | 21.971799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.07316494 g/mol | RDKit |
| Boiling Point | 97.5-98 °C @ 745 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 74.12 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O.
