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3-Buten-1-Ol
CAS: 627-27-0 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-27-0
Molecular Formula:
C4H8O
Molecular Mass:
72.11 g/mol
Names and Synonyms:
3-Buten-1-Ol
3-Buten-1-ol
1-Buten-4-ol
3-Butenyl alcohol
Allylcarbinol
1-Hydroxy-3-butene
Homoallyl alcohol
4-Hydroxy-1-butene
β-Vinylethanol
NSC 60194
But-3-en-1-ol
Identifiers:
SMILES:
C=CCCO
InChI:
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
Key Properties
Boiling Point
113.5 °C
CAS Common Chemistry
Density
0.85 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.848 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 113.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSPTYLOMNJNZNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Buten-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.5548 | RDKit |
| Molar Refractivity | 21.899799999999995 | RDKit |
