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Molecule
2-Methyl-3-Buten-2-Ol
CAS: 115-18-4 · C5H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-18-4
- Molecular Formula
- C5H10O
- Molecular Mass
- 86.13 g/mol
Identifiers
CAS Registry Number
115-18-4
SMILES
C=CC(C)(C)O
InChI Key
HNVRRHSXBLFLIG-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
Names and Synonyms
- 2-Methyl-3-Buten-2-Ol Synonym
- 3-Buten-2-ol, 2-methyl- Synonym
- 2-Methyl-3-buten-2-ol Synonym
- Dimethylvinylcarbinol Synonym
- α,α-Dimethylallyl alcohol Synonym
- Dimethylvinylmethanol Synonym
- 1,1-Dimethyl-2-propen-1-ol Synonym
- 2-Hydroxy-2-methyl-3-butene Synonym
- 2-Methyl-2-hydroxy-3-butene Synonym
- 3-Methyl-1-buten-3-ol Synonym
- Vinyldimethylcarbinol Synonym
- 3-Hydroxy-3-methyl-1-butene Synonym
- 2-Methyl-3-buten-2-yl alcohol Synonym
- 1,1-Dimethylallyl alcohol Synonym
- 3-Hydroxy-3-methylbutene Synonym
- 3-Methyl-3-hydroxybutene Synonym
- NSC 15977 Synonym
- 1,1-Dimethyl-2-propenyl alcohol Synonym
- Isoprenyl alcohol Synonym
- 2-Methylbut-3-en-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.134 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8279 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNVRRHSXBLFLIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -28 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-buten-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.9433 | RDKit |
| Molar Refractivity | 26.494799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 86.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 86.13 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O.
