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Molecule
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
Identifiers
CAS Registry Number
111-70-6
SMILES
CCCCCCCO
InChI Key
BBMCTIGTTCKYKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Names and Synonyms
- 1-Heptanol Systematic Name
- 1-Heptanol Synonym
- Heptyl alcohol Synonym
- Enanthic alcohol Synonym
- n-Heptanol Synonym
- 1-Hydroxyheptane Synonym
- n-Heptyl alcohol Synonym
- Gentanol Synonym
- n-Heptan-1-ol Synonym
- NSC 3703 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.20 g/mol | CAS Common Chemistry |
| 116.204 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8219 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Heptanol | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.120115132 g/mol | RDKit |
| Boiling Point | 175.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 116.20 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O.
