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3-Methoxy-1-Propanol
CAS: 1589-49-7 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1589-49-7
Molecular Formula:
C4H10O2
Molecular Weight:
90.122 g/mol
Names and Synonyms:
3-Methoxy-1-Propanol
Synonym
1-Propanol, 3-methoxy-
Synonym
3-Methoxy-1-propanol
Synonym
β-Propylene glycol monomethyl ether
Synonym
Trimethylene glycol monomethyl ether
Synonym
3-Methoxypropanol
Synonym
3-(Methyloxy)propan-1-ol
Synonym
1-Methoxy-3-hydroxypropane
Synonym
Identifiers:
SMILES:
COCCCO
InChI:
InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.578799999999994 | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 90.12 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 66 °C None | Legacy Database |
| cas-canonical-smile | OCCCOC None | Legacy Database |
| cas-density | 0.9455 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JDFDHBSESGTDAL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methoxy-1-propanol None | Legacy Database |
| LogP | 0.015200000000000047 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |