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4-Propylanisole
CAS: 104-45-0 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-45-0
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
4-Propylanisole
Benzene, 1-methoxy-4-propyl-
Anisole, p-propyl-
1-Methoxy-4-propylbenzene
Dihydroanethole
p-Propylanisole
4-Propylanisole
4-n-Propylanisole
Methyl p-propylphenyl ether
p-Propylphenol methyl ether
4-Methoxy-1-propylbenzene
NSC 37996
Identifiers:
SMILES:
CCCc1ccc(OC)cc1
InChI:
InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
211.5 °C
CAS Common Chemistry
Melting Point
45-46 °C
CAS Common Chemistry
Density
0.93 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9312 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 211.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBHWKXNXTURZCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 4-Propylanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.6477000000000013 | RDKit |
| Molar Refractivity | 46.98900000000003 | RDKit |
