Back to Search
Molecule
4-Propylguaiacol
CAS: 2785-87-7 · C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2785-87-7
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
2785-87-7
SMILES
CCCc1ccc(O)c(OC)c1
InChI Key
PXIKRTCSSLJURC-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
Names and Synonyms
- 4-Propylguaiacol Systematic Name
- Phenol, 2-methoxy-4-propyl- Synonym
- Guaiacol, 4-propyl- Synonym
- 2-Methoxy-4-propylphenol Synonym
- 4-Hydroxy-3-methoxypropylbenzene Synonym
- 4-Propylguaiacol Synonym
- (4-Hydroxy-3-methoxyphenyl)propane Synonym
- Dihydroeugenol Synonym
- p-Propylguaiacol Synonym
- Guaiacylpropane Synonym
- 4-Propyl-2-methoxyphenol Synonym
- Cerulignol Synonym
- Coerulignol Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)propane Synonym
- p-n-Propylguaiacol Synonym
- Euganol Synonym
- 1-(3-Methoxy-4-hydroxyphenyl)propane Synonym
- NSC 53043 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9567 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1=CC=C(C=C1OC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXIKRTCSSLJURC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propylguaiacol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.3533 | RDKit |
| 2.25 | chempirical lib | |
| Molar Refractivity | 48.65380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 124 °C @ 15 Torr | CAS Common Chemistry |
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; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
