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Molecule
1-Chloro-2-Methyl-2-Propanol
CAS: 558-42-9 · C4H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 558-42-9
- Molecular Formula
- C4H9ClO
- Molecular Mass
- 108.57 g/mol
Identifiers
CAS Registry Number
558-42-9
SMILES
CC(C)(O)CCl
InChI Key
JNOZGFXJZQXOSU-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3
Names and Synonyms
- 1-Chloro-2-Methyl-2-Propanol Synonym
- 2-Propanol, 1-chloro-2-methyl- Synonym
- 1-Chloro-2-methyl-2-propanol Synonym
- Isobutylene chlorohydrin Synonym
- Chloro-tert-butyl alcohol Synonym
- 1,1-Dimethyl-2-chloroethyl alcohol Synonym
- 2-Chloro-1,1-dimethylethanol Synonym
- NSC 46574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.56800000000001 g/mol | RDKit | |
| 108.568 g/mol | RDKit | |
| 108.565 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.087 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 128.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNOZGFXJZQXOSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | 1-Chloro-2-methyl-2-propanol | 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 | 0.9961 | RDKit |
| Molar Refractivity | 27.01779999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 108.57 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO.
