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2-Methyl-3-Buten-2-Ol
CAS: 115-18-4 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-18-4
Molecular Formula:
C5H10O
Molecular Weight:
86.13399999999999 g/mol
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
Identifiers:
SMILES:
C=CC(C)(C)O
InChI:
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9433 | RDKit |
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 97 °C None | Legacy Database |
| cas-canonical-smile | OC(C=C)(C)C None | Legacy Database |
| cas-density | 0.8279 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HNVRRHSXBLFLIG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -28 °C None | Legacy Database |
| cas-name | 2-Methyl-3-buten-2-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.494799999999987 | RDKit |