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1-Octanol
CAS: 111-87-5 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-87-5
Molecular Formula:
C8H18O
Molecular Mass:
130.23 g/mol
Names and Synonyms:
1-Octanol
Alfol 8
Octanol
Octilin
1-Octanol
Octyl alcohol
Caprylic alcohol
Heptyl carbinol
n-Octanol
n-Octyl alcohol
Sipol L8
n-Octan-1-ol
1-Hydroxyoctane
CO 898
CO 898 (solvent)
NSC 9823
Lorol C 8-98
Kalcohl 0898
Kalcol 0898
Caprylyl alcohol
Identifiers:
SMILES:
CCCCCCCCO
InChI:
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Key Properties
Boiling Point
194-195 °C
CAS Common Chemistry
Melting Point
-17--16 °C
CAS Common Chemistry
Density
0.83 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 | 130.23 g/mol | CAS Common Chemistry |
| 130.23100000000002 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.827 g/cm3 @ Temp: 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 |
| Molar Refractivity | 40.461800000000004 | RDKit |
