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Molecule
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
Identifiers
CAS Registry Number
1589-49-7
SMILES
COCCCO
InChI Key
JDFDHBSESGTDAL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9455 g/cm3 @ 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 |
| 0.0152 | RDKit | |
| Molar Refractivity | 23.578799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 90.12 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2.
