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Isoamyl Alcohol
CAS: 123-51-3 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-51-3
Molecular Formula:
C5H12O
Molecular Weight:
88.14999999999999 g/mol
Names and Synonyms:
Isoamyl Alcohol
Common Name
3-Methylbutane-1-ol
Synonym
NSC 7905
Synonym
NSC 1029
Synonym
3-Methylbutyl alcohol
Synonym
iso-Pentanol
Synonym
iso-Amyl alcohol
Synonym
Isobutyl carbinol
Synonym
2-Methyl-4-butanol
Synonym
Isopentanol
Synonym
Isoamylol
Synonym
Isoamyl alcohol
Synonym
3-Methyl-1-butanol
Synonym
Isopentyl alcohol
Synonym
1-Butanol, 3-methyl-
Synonym
Identifiers:
SMILES:
CC(C)CCO
InChI:
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
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 | 88.14999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.088815004 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 | 2 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 | 1.0248 | RDKit |
| molecular_mass | 88.15 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoamyl_alcohol None | Legacy Database |
| cas-boiling-point | 132.5 °C None | Legacy Database |
| cas-canonical-smile | OCCC(C)C None | Legacy Database |
| cas-density | 0.813 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -117.2 °C None | Legacy Database |
| cas-name | Isoamyl alcohol None | Legacy Database |
| wikipedia-name | Isoamyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.54079999999999 | RDKit |