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2,4-Dimethyl-3-Heptanol
CAS: 19549-72-5 | C9H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19549-72-5
Molecular Formula:
C9H20O
Molecular Mass:
144.26 g/mol
Names and Synonyms:
2,4-Dimethyl-3-Heptanol
3-Heptanol, 2,4-dimethyl-
2,4-Dimethyl-3-heptanol
NSC 102784
Identifiers:
SMILES:
CCCC(C)C(O)C(C)C
InChI:
InChI=1S/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3
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 |
|---|
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 | 144.26 g/mol | CAS Common Chemistry |
| 144.25799999999995 g/mol | RDKit | |
| 144.15141526 g/mol | RDKit | |
| Canonical SMILES | OC(C(C)C)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSCLFHNWSAXNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethyl-3-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4395000000000007 | RDKit |
| Molar Refractivity | 44.916800000000016 | RDKit |
