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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 Mass:
116.20 g/mol
Names and Synonyms:
1-Heptanol
1-Heptanol
Heptyl alcohol
Enanthic alcohol
n-Heptanol
1-Hydroxyheptane
n-Heptyl alcohol
Gentanol
n-Heptan-1-ol
NSC 3703
Identifiers:
SMILES:
CCCCCCCO
InChI:
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Key Properties
Boiling Point
175.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-34.6 °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 |
| 0.8219 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Heptanol | CAS Common Chemistry |
| Boiling Point | 175.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBMCTIGTTCKYKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.6 °C | CAS Common Chemistry |
| Name | 1-Heptanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9491 | RDKit |
| Molar Refractivity | 35.84479999999999 | RDKit |
