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Molecule
3-Methyl-3-Nonanol
CAS: 21078-72-8 · C10H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21078-72-8
- Molecular Formula
- C10H22O
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
21078-72-8
SMILES
CCCCCCC(C)(O)CC
InChI Key
VZBFPIMCUSPDLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3
Names and Synonyms
- 3-Methyl-3-Nonanol Synonym
- 3-Nonanol, 3-methyl- Synonym
- 3-Methyl-3-nonanol Synonym
- 2-Ethyl-2-octanol Synonym
- Ethylhexylmethylcarbinol Synonym
- 3-Methylnonan-3-ol Synonym
- (±)-3-Methyl-3-nonanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.285 g/mol | RDKit | |
| Canonical SMILES | OC(C)(CC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZBFPIMCUSPDLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-3-nonanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.1178000000000017 | RDKit |
| 3.1178 | RDKit | |
| Molar Refractivity | 49.67380000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.167065324 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 5 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 = 158.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O.
