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3-Ethoxy-1-Propanol
CAS: 111-35-3 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-35-3
Molecular Formula:
C5H12O2
Molecular Mass:
104.15 g/mol
Names and Synonyms:
3-Ethoxy-1-Propanol
1-Propanol, 3-ethoxy-
3-Ethoxy-1-propanol
3-Ethoxypropanol
NSC 78799
3-Ethoxy-2-propyl alcohol
Identifiers:
SMILES:
CCOCCCO
InChI:
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
75 °C
CAS Common Chemistry
Melting Point
160.5 °C
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 | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| 104.083729624 g/mol | RDKit | |
| Boiling Point | 75 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHMWPVBQGARKQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | 3-Ethoxy-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.40530000000000005 | RDKit |
| Molar Refractivity | 28.195799999999988 | RDKit |
