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2-Octanol
CAS: 123-96-6 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-96-6
Molecular Formula:
C8H18O
Molecular Mass:
130.23 g/mol
Names and Synonyms:
2-Octanol
2-Octanol
sec-Caprylic alcohol
Hexylmethylcarbinol
Methylhexylcarbinol
s-Octyl alcohol
β-Octyl alcohol
1-Methylheptyl alcohol
2-Octyl alcohol
n-Octan-2-ol
2-Hydroxyoctane
2-Hydroxy-n-octane
1-Methyl-1-heptanol
1-Methylheptanol
DL-2-Octanol
dl-Methylhexylcarbinol
(±)-2-Octanol
(RS)-2-Octanol
NSC 14759
Identifiers:
SMILES:
CCCCCCC(C)O
InChI:
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
Key Properties
Boiling Point
178.5 °C
CAS Common Chemistry
Melting Point
-38.6 °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 | 130.23 g/mol | CAS Common Chemistry |
| 130.231 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Octanol | CAS Common Chemistry |
| Boiling Point | 178.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJWFXCIHNDVPSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38.6 °C | CAS Common Chemistry |
| Name | 2-Octanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.3376000000000006 | RDKit |
| Molar Refractivity | 40.439800000000005 | RDKit |
