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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 Mass:
90.12 g/mol
Names and Synonyms:
3-Methoxy-1-Propanol
1-Propanol, 3-methoxy-
3-Methoxy-1-propanol
β-Propylene glycol monomethyl ether
Trimethylene glycol monomethyl ether
3-Methoxypropanol
3-(Methyloxy)propan-1-ol
1-Methoxy-3-hydroxypropane
Identifiers:
SMILES:
COCCCO
InChI:
InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
66 °C
CAS Common Chemistry
Density
0.95 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 | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| 90.06807956 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9455 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 66 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDFDHBSESGTDAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.015200000000000047 | RDKit |
| Molar Refractivity | 23.578799999999994 | RDKit |
