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Molecule
3,5,5-Trimethyl-1-Hexanol
CAS: 3452-97-9 · C9H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3452-97-9
- Molecular Formula
- C9H20O
- Molecular Mass
- 144.26 g/mol
Identifiers
CAS Registry Number
3452-97-9
SMILES
CC(CCO)CC(C)(C)C
InChI Key
BODRLKRKPXBDBN-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
Names and Synonyms
- 3,5,5-Trimethyl-1-Hexanol Synonym
- 1-Hexanol, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethyl-1-hexanol Synonym
- Nonylol Synonym
- 3,5,5-Trimethylhexanol Synonym
- i-Nonyl alcohol Synonym
- 3,5,5-Trimethylhexyl alcohol Synonym
- NSC 83151 Synonym
- NSC 97226 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.26 g/mol | CAS Common Chemistry |
| 144.25799999999998 g/mol | RDKit | |
| 144.258 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.83 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5,5-Trimethyl-1-hexanol | CAS Common Chemistry |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BODRLKRKPXBDBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 3,5,5-Trimethyl-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4411000000000005 | RDKit |
| 2.4411 | RDKit | |
| Molar Refractivity | 44.938800000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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Quick conversion
MW = 144.26 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20O.
