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5-Methyl-5-Nonanol
CAS: 33933-78-7 | C10H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33933-78-7
Molecular Formula:
C10H22O
Molecular Mass:
158.29 g/mol
Names and Synonyms:
5-Methyl-5-Nonanol
5-Nonanol, 5-methyl-
5-Methyl-5-nonanol
2-Butyl-2-hexanol
Identifiers:
SMILES:
CCCCC(C)(O)CCCC
InChI:
InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3
Key Properties
Boiling Point
91.4-92.4 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.28499999999997 g/mol | RDKit | |
| 158.167065324 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8253 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 91.4-92.4 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGSIGVZAVLOKLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-5-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 |
| Molar Refractivity | 49.67380000000003 | RDKit |
