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Molecule
3-Ethyl-3-Pentanol
CAS: 597-49-9 · C7H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 597-49-9
- Molecular Formula
- C7H16O
- Molecular Mass
- 116.20 g/mol
Identifiers
CAS Registry Number
597-49-9
SMILES
CCC(O)(CC)CC
InChI Key
XKIRHOWVQWCYBT-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3
Names and Synonyms
- 3-Ethyl-3-Pentanol Synonym
- 3-Pentanol, 3-ethyl- Synonym
- 3-Ethyl-3-pentanol Synonym
- Triethylcarbinol Synonym
- Triethylmethanol Synonym
- 3-Ethyl-3-hydroxypentane Synonym
- 1,1-Diethyl-1-propanol Synonym
- NSC 25500 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.20 g/mol | CAS Common Chemistry |
| 116.204 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8407 g/cm3 @ 22.4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Ethyl-3-pentanol | CAS Common Chemistry |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKIRHOWVQWCYBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.5 °C | CAS Common Chemistry |
| Name | 3-Ethyl-3-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.9475 | RDKit |
| Molar Refractivity | 35.822799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 116.20 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O.
