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Tert-Amyl Alcohol
CAS: 75-85-4 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-85-4
Molecular Formula:
C5H12O
Molecular Mass:
88.15 g/mol
Names and Synonyms:
Tert-Amyl Alcohol
2-Butanol, 2-methyl-
tert-Pentyl alcohol
2-Methyl-2-butanol
tert-Amyl alcohol
Amylene hydrate
Dimethylethylcarbinol
tert-Pentanol
Ethyldimethylcarbinol
1,1-Dimethyl-1-propanol
2-Methyl-2-hydroxybutane
2-Ethyl-2-propanol
2-Hydroxy-2-methylbutane
NSC 25498
Identifiers:
SMILES:
CCC(C)(C)O
InChI:
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
Key Properties
Boiling Point
102.4 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-8.8 °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 |
| 88.14999999999998 g/mol | RDKit | |
| 88.088815004 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8096 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Amyl_alcohol | CAS Common Chemistry |
| Boiling Point | 102.4 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSXVEPNJUHWQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.8 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-butanol | CAS Common Chemistry |
| tert-Amyl alcohol | 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 | 1.1673 | RDKit |
| Molar Refractivity | 26.58879999999999 | RDKit |
