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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 Mass:
88.15 g/mol
Names and Synonyms:
Isoamyl Alcohol
1-Butanol, 3-methyl-
Isopentyl alcohol
3-Methyl-1-butanol
Isoamyl alcohol
Isoamylol
Isopentanol
2-Methyl-4-butanol
Isobutyl carbinol
iso-Amyl alcohol
iso-Pentanol
3-Methylbutyl alcohol
NSC 1029
NSC 7905
3-Methylbutane-1-ol
Identifiers:
SMILES:
CC(C)CCO
InChI:
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
132.5 °C
CAS Common Chemistry
Melting Point
-117.2 °C
CAS Common Chemistry
Density
0.81 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 | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| 88.088815004 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.813 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoamyl_alcohol | CAS Common Chemistry |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -117.2 °C | CAS Common Chemistry |
| Name | Isoamyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.0248 | RDKit |
| Molar Refractivity | 26.54079999999999 | RDKit |
