Back to Search
Molecule
3-(4-Methoxyphenyl)-1-Propanol
CAS: 5406-18-8 · C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5406-18-8
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
5406-18-8
SMILES
COc1ccc(CCCO)cc1
InChI Key
NIIDHUCLROLCBU-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3
Names and Synonyms
- 3-(4-Methoxyphenyl)-1-Propanol Systematic Name
- Benzenepropanol, 4-methoxy- Synonym
- 1-Propanol, 3-(p-methoxyphenyl)- Synonym
- 4-Methoxybenzenepropanol Synonym
- 1-(4-Methoxyphenyl)-3-propanol Synonym
- 3-(p-Methoxyphenyl)-1-propanol Synonym
- 3-p-Methoxyphenylpropanol Synonym
- 3-(4-Methoxyphenyl)-1-propanol Synonym
- NSC 5311 Synonym
- 3-(4-Methoxyphenyl)propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.22000000000003 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIIDHUCLROLCBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 3-(4-Methoxyphenyl)-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.6200999999999999 | RDKit |
| 1.6201 | RDKit | |
| Molar Refractivity | 48.40080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 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 = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
