Back to Search
Molecule
3-Methoxybutanol
CAS: 2517-43-3 · C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2517-43-3
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
2517-43-3
SMILES
COC(C)CCO
InChI Key
JSGVZVOGOQILFM-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 3-Methoxybutanol Systematic Name
- 1-Butanol, 3-methoxy- Synonym
- 3-Methoxy-1-butanol Synonym
- 3-Methoxybutanol Synonym
- NSC 65580 Synonym
- 1,3-Butylene glycol 3-monomethyl ether Synonym
- 3-Methoxybutyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSGVZVOGOQILFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | 3-Methoxybutanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.4037 | RDKit |
| Molar Refractivity | 28.173799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 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
Convert
Quick conversion
MW = 104.15 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
