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Molecule
3-Buten-1-Ol
CAS: 627-27-0 · C4H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-27-0
- Molecular Formula
- C4H8O
- Molecular Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
627-27-0
SMILES
C=CCCO
InChI Key
ZSPTYLOMNJNZNG-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
Names and Synonyms
- 3-Buten-1-Ol Synonym
- 3-Buten-1-ol Synonym
- 1-Buten-4-ol Synonym
- 3-Butenyl alcohol Synonym
- Allylcarbinol Synonym
- 1-Hydroxy-3-butene Synonym
- Homoallyl alcohol Synonym
- 4-Hydroxy-1-butene Synonym
- β-Vinylethanol Synonym
- NSC 60194 Synonym
- But-3-en-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 113.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC=C | CAS Common Chemistry |
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.107 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.848 g/cm3 @ 17 °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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 72.11 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
