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Molecule
3-Butyn-2-Ol, (2S)-
CAS: 2914-69-4 · C4H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2914-69-4
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
2914-69-4
SMILES
C#C[C@H](C)O
InChI Key
GKPOMITUDGXOSB-BYPYZUCNSA-N
InChI
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m0/s1
Names and Synonyms
- 3-Butyn-2-Ol, (2S)- Synonym
- 3-Butyn-2-ol, (2S)- Synonym
- 3-Butyn-2-ol, (-)- Synonym
- 3-Butyn-2-ol, (S)- Synonym
- (S)-(-)-1-Butyn-3-ol Synonym
- (-)-3-Butyn-2-ol Synonym
- (S)-3-Butyn-2-ol Synonym
- (S)-(-)-3-Butyn-2-ol Synonym
- (S)-1-Butyn-3-ol Synonym
- (2S)-But-3-yn-2-ol Synonym
- (2S)-3-Butyn-2-ol Synonym
- (2S)-But-3-yn-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| Canonical SMILES | C#CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKPOMITUDGXOSB-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | 3-Butyn-2-ol, (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.00040000000000001146 | RDKit |
| 0.0004 | RDKit | |
| Molar Refractivity | 20.513799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 70.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 70.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
