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Molecule
1-Octanol
CAS: 111-87-5 · C8H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-87-5
- Molecular Formula
- C8H18O
- Molecular Mass
- 130.23 g/mol
Identifiers
CAS Registry Number
111-87-5
SMILES
CCCCCCCCO
InChI Key
KBPLFHHGFOOTCA-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Names and Synonyms
- 1-Octanol Systematic Name
- Alfol 8 Synonym
- Octanol Synonym
- Octilin Synonym
- 1-Octanol Synonym
- Octyl alcohol Synonym
- Caprylic alcohol Synonym
- Heptyl carbinol Synonym
- n-Octanol Synonym
- n-Octyl alcohol Synonym
- Sipol L8 Synonym
- n-Octan-1-ol Synonym
- 1-Hydroxyoctane Synonym
- CO 898 Synonym
- CO 898 (solvent) Synonym
- NSC 9823 Synonym
- Lorol C 8-98 Synonym
- Kalcohl 0898 Synonym
- Kalcol 0898 Synonym
- Caprylyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.23100000000002 g/mol | RDKit | |
| 130.231 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.827 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octanol | CAS Common Chemistry |
| Boiling Point | 194-195 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBPLFHHGFOOTCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17--16 °C | CAS Common Chemistry |
| Name | 1-Octanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3392000000000013 | RDKit |
| 2.3392 | RDKit | |
| Molar Refractivity | 40.461800000000004 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 = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
