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1-Heptanol
CAS: 111-70-6 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-70-6
Molecular Formula:
C7H16O
Molecular Weight:
116.204 g/mol
Names and Synonyms:
1-Heptanol
NSC 3703
n-Heptan-1-ol
Gentanol
n-Heptyl alcohol
1-Hydroxyheptane
n-Heptanol
Enanthic alcohol
Heptyl alcohol
1-Heptanol
Identifiers:
SMILES:
CCCCCCCO
InChI:
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
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 | 116.204 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 1.9491 | RDKit |
| molecular_mass | 116.20 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Heptanol None | Legacy Database |
| cas-boiling-point | 175.8 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCCCCCC None | Legacy Database |
| cas-density | 0.8219 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BBMCTIGTTCKYKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -34.6 °C None | Legacy Database |
| cas-name | 1-Heptanol None | Legacy Database |
| wikipedia-name | 1-Heptanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.84479999999999 | RDKit |
