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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 Weight:
150.22099999999998 g/mol
Names and Synonyms:
4-Propylanisole
NSC 37996
4-Methoxy-1-propylbenzene
p-Propylphenol methyl ether
Methyl p-propylphenyl ether
4-n-Propylanisole
4-Propylanisole
p-Propylanisole
Dihydroanethole
1-Methoxy-4-propylbenzene
Anisole, p-propyl-
Benzene, 1-methoxy-4-propyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.22099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Physical Properties | LogP | 2.6477000000000013 | RDKit |
| molecular_mass | 150.22 g/mol | Legacy Database | |
| density | 0.93 g/cm³ | Legacy Database | |
| cas-boiling-point | 211.5 °C | Legacy Database | |
| cas-canonical-smile | O(C1=CC=C(C=C1)CCC)C | Legacy Database | |
| cas-density | 0.9312 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KBHWKXNXTURZCD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 45-46 °C | Legacy Database | |
| cas-name | 4-Propylanisole | Legacy Database | |
| Molar | Molar Refractivity | 46.98900000000003 | RDKit |
