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Molecule
5-Methyl-3-Heptanol
CAS: 18720-65-5 · C8H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18720-65-5
- Molecular Formula
- C8H18O
- Molecular Mass
- 130.23 g/mol
Identifiers
CAS Registry Number
18720-65-5
SMILES
CCC(C)CC(O)CC
InChI Key
SECKOSOTZOBWEI-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3
Names and Synonyms
- 5-Methyl-3-Heptanol Systematic Name
- 3-Heptanol, 5-methyl- Synonym
- 5-Methyl-3-heptanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.23099999999997 g/mol | RDKit | |
| 130.231 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8493 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 172 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)CC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SECKOSOTZOBWEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91.2 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1935000000000002 | RDKit |
| 2.1935 | RDKit | |
| Molar Refractivity | 40.369800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 130.23 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
