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Molecule
3-Methyl-3-Octanol
CAS: 5340-36-3 · C9H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5340-36-3
- Molecular Formula
- C9H20O
- Molecular Mass
- 144.26 g/mol
Identifiers
CAS Registry Number
5340-36-3
SMILES
CCCCCC(C)(O)CC
InChI Key
JEWXYDDSLPIBBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3
Names and Synonyms
- 3-Methyl-3-Octanol Synonym
- 3-Octanol, 3-methyl- Synonym
- 3-Methyl-3-octanol Synonym
- Amylethylmethylcarbinol Synonym
- NSC 903 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 | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8108 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methyl-3-octanol | CAS Common Chemistry |
| Canonical SMILES | OC(C)(CC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEWXYDDSLPIBBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-3-octanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.7277000000000013 | RDKit |
| 2.7277 | RDKit | |
| Molar Refractivity | 45.05680000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.15141526 g/mol | RDKit |
| Boiling Point | 97.5 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 144.26 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20O.
