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2,4-Dimethyl-3-Pentanol
CAS: 600-36-2 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-36-2
Molecular Formula:
C7H16O
Molecular Weight:
116.20399999999998 g/mol
Names and Synonyms:
2,4-Dimethyl-3-Pentanol
3-Pentanol, 2,4-dimethyl-
2,4-Dimethyl-3-pentanol
Diisopropylcarbinol
2,4-Dimethyl-3-hydroxypentane
Diisopropylmethanol
2,4-Dimethyl-3-pentyl alcohol
Diisopropylmethyl alcohol
NSC 8696
Identifiers:
SMILES:
CC(C)C(O)C(C)C
InChI:
InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 116.20 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database | |
| cas-boiling-point | 138.7 °C | Legacy Database | |
| cas-canonical-smile | OC(C(C)C)C(C)C | Legacy Database | |
| cas-density | 0.8294 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BAYAKMPRFGNNFW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <-70 °C | Legacy Database | |
| cas-name | 2,4-Dimethyl-3-pentanol | Legacy Database | |
| LogP | 1.6593 | RDKit | |
| Molecular | Molecular Weight | 116.20399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 116.120115132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 35.68279999999999 | RDKit |
