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Molecule
Neopentyl Alcohol
CAS: 75-84-3 · C5H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-84-3
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
75-84-3
SMILES
CC(C)(C)CO
InChI Key
KPSSIOMAKSHJJG-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
Names and Synonyms
- Neopentyl Alcohol Common Name
- 1-Propanol, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-1-propanol Synonym
- tert-Butylcarbinol Synonym
- Neoamyl alcohol Synonym
- Neopentanol Synonym
- Neopentyl alcohol Synonym
- 2,2-Dimethylpropyl alcohol Synonym
- α,α-Dimethylpropanol Synonym
- 2,2,2-Trimethylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.812 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 88.15 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
