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2,3,4-Trimethyl-3-Pentanol
CAS: 3054-92-0 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3054-92-0
Molecular Formula:
C8H18O
Molecular Mass:
130.23 g/mol
Names and Synonyms:
2,3,4-Trimethyl-3-Pentanol
3-Pentanol, 2,3,4-trimethyl-
2,3,4-Trimethyl-3-pentanol
1,1-Diisopropylethanol
Diisopropylmethylcarbinol
Identifiers:
SMILES:
CC(C)C(C)(O)C(C)C
InChI:
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
Key Properties
Boiling Point
156.5 °C
CAS Common Chemistry
Density
0.85 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 | 130.23 g/mol | CAS Common Chemistry |
| 130.23099999999997 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8492 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 156.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLSMHHUFDLYURK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4-Trimethyl-3-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0494 | RDKit |
| Molar Refractivity | 40.299800000000005 | RDKit |
