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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
Names and Synonyms:
4-Propylguaiacol
Phenol, 2-methoxy-4-propyl-
Guaiacol, 4-propyl-
2-Methoxy-4-propylphenol
4-Hydroxy-3-methoxypropylbenzene
4-Propylguaiacol
(4-Hydroxy-3-methoxyphenyl)propane
Dihydroeugenol
p-Propylguaiacol
Guaiacylpropane
4-Propyl-2-methoxyphenol
Cerulignol
Coerulignol
1-(4-Hydroxy-3-methoxyphenyl)propane
p-n-Propylguaiacol
Euganol
1-(3-Methoxy-4-hydroxyphenyl)propane
NSC 53043
Identifiers:
SMILES:
CCCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
Key Properties
Boiling Point
124 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.96 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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9567 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 124 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 48.65380000000003 | RDKit |
