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Neopentyl Alcohol
CAS: 75-84-3 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-84-3
Molecular Formula:
C5H12O
Molecular Mass:
88.15 g/mol
Names and Synonyms:
Neopentyl Alcohol
1-Propanol, 2,2-dimethyl-
2,2-Dimethyl-1-propanol
tert-Butylcarbinol
Neoamyl alcohol
Neopentanol
Neopentyl alcohol
2,2-Dimethylpropyl alcohol
α,α-Dimethylpropanol
2,2,2-Trimethylethanol
Identifiers:
SMILES:
CC(C)(C)CO
InChI:
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
Key Properties
Boiling Point
114 °C
CAS Common Chemistry
Melting Point
53 °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 |
| 0.812 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neopentyl_alcohol | CAS Common Chemistry |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPSSIOMAKSHJJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | Neopentyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0248 | RDKit |
| Molar Refractivity | 26.54079999999999 | RDKit |
