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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 Weight:
88.14999999999999 g/mol
Names and Synonyms:
Neopentyl Alcohol
Common Name
2,2,2-Trimethylethanol
Synonym
α,α-Dimethylpropanol
Synonym
2,2-Dimethylpropyl alcohol
Synonym
Neopentyl alcohol
Synonym
Neopentanol
Synonym
Neoamyl alcohol
Synonym
tert-Butylcarbinol
Synonym
2,2-Dimethyl-1-propanol
Synonym
1-Propanol, 2,2-dimethyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)CO
InChI:
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 0 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 |
| cas-inchi-key | InChIKey=KPSSIOMAKSHJJG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 53 °C None | Legacy Database |
| cas-name | Neopentyl alcohol None | Legacy Database |
| wikipedia-name | Neopentyl alcohol None | Legacy Database |
| molecular_mass | 88.15 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Neopentyl_alcohol None | Legacy Database |
| cas-boiling-point | 114 °C None | Legacy Database |
| cas-canonical-smile | OCC(C)(C)C None | Legacy Database |
| cas-density | 0.812 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.54079999999999 | RDKit |