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(+)-2-Octanol
CAS: 6169-06-8 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6169-06-8
Molecular Formula:
C8H18O
Molecular Mass:
130.23 g/mol
Names and Synonyms:
(+)-2-Octanol
2-Octanol, (2S)-
2-Octanol, (S)-(+)-
2-Octanol, (S)-
(2S)-2-Octanol
d-2-Octanol
(S)-(+)-2-Octanol
(+)-2-Octanol
(S)-(+)-2-Octyl alcohol
(S)-1-Methylheptyl alcohol
D-(+)-Octan-2-ol
(S)-2-Octanol
D-2-Octanol
(2S)-Octanol
(S)-2-Octyl alcohol
Identifiers:
SMILES:
CCCCCC[C@H](C)O
InChI:
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
Key Properties
Boiling Point
176-177 °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 |
| 0.8152 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 176-177 °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/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJWFXCIHNDVPSH-QMMMGPOBSA-N | 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 |
