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5-Methyl-3-Heptanol
CAS: 18720-65-5 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18720-65-5
Molecular Formula:
C8H18O
Molecular Weight:
130.23099999999997 g/mol
Names and Synonyms:
5-Methyl-3-Heptanol
5-Methyl-3-heptanol
3-Heptanol, 5-methyl-
Identifiers:
SMILES:
CCC(C)CC(O)CC
InChI:
InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.23099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.135765196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1935000000000002 | RDKit |
| molecular_mass | 130.23 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 172 °C None | Legacy Database |
| cas-canonical-smile | OC(CC)CC(C)CC None | Legacy Database |
| cas-density | 0.8493 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SECKOSOTZOBWEI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91.2 °C None | Legacy Database |
| cas-name | 5-Methyl-3-heptanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.369800000000005 | RDKit |
