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3-Octanol
CAS: 20296-29-1 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20296-29-1
Molecular Formula:
C8H18O
Molecular Weight:
130.23099999999997 g/mol
Names and Synonyms:
3-Octanol
3-Octanol
Ethylamylcarbinol
n-Octan-3-ol
1-Ethyl-1-hexanol
(±)-3-Octanol
DL-3-Octanol
Octan-3-ol
Identifiers:
SMILES:
CCCCCC(O)CC
InChI:
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 130.23 g/mol | Legacy Database |
density | 0.83 g/cm³ | Legacy Database |
cas-boiling-point | 171 °C None | Legacy Database |
cas-canonical-smile | OC(CC)CCCCC None | Legacy Database |
LogP | 2.3376 | RDKit |
cas-density | 0.8279 g/cm3 @ Temp: 15 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=NMRPBPVERJPACX-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -45 °C None | Legacy Database |
cas-name | 3-Octanol None | Legacy Database |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 130.23099999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 130.135765196 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 5 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.439800000000005 | RDKit |