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4-Heptanol
CAS: 589-55-9 | C7H16O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
589-55-9
Molecular Formula:
C7H16O
Molecular Mass:
116.20 g/mol
Names and Synonyms:
4-Heptanol
4-Heptanol
Dipropylcarbinol
4-Heptyl alcohol
NSC 8695
4-Hydroxyheptane
Identifiers:
SMILES:
CCCC(O)CCC
InChI:
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Melting Point
-41.2 °C
CAS Common Chemistry
Density
0.82 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 | 116.20 g/mol | CAS Common Chemistry |
| 116.204 g/mol | RDKit | |
| 116.120115132 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8183 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVBCULSIZWMTFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.2 °C | CAS Common Chemistry |
| Name | 4-Heptanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.9475 | RDKit |
| Molar Refractivity | 35.822799999999994 | RDKit |
Related Molecules
Other compounds with formula C7H16O
