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Molecule
4-Tert-Butylanisole
CAS: 5396-38-3 · C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5396-38-3
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
5396-38-3
SMILES
COc1ccc(C(C)(C)C)cc1
InChI Key
MCUPBIBNSTXCPQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
Names and Synonyms
- 4-Tert-Butylanisole Synonym
- Benzene, 1-(1,1-dimethylethyl)-4-methoxy- Synonym
- Anisole, p-tert-butyl- Synonym
- 1-(1,1-Dimethylethyl)-4-methoxybenzene Synonym
- 4-tert-Butylanisole Synonym
- p-Methoxy-tert-butylbenzene Synonym
- p-tert-Butylanisole Synonym
- 4-tert-Butylphenyl methyl ether Synonym
- 4-(1,1-Dimethylethyl)anisole Synonym
- p-tert-Butylphenyl methyl ether Synonym
- 1-tert-Butyl-4-methoxybenzene Synonym
- Methyl 4-tert-butylphenyl ether Synonym
- 4-tert-Butylmethoxybenzene Synonym
- NSC 1266 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9435 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCUPBIBNSTXCPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 4-tert-Butylanisole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.992700000000002 | RDKit |
| 2.9927 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.69400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.25 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
