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Molecule
4-Methoxybenzenebutanol
CAS: 52244-70-9 · C11H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52244-70-9
- Molecular Formula
- C11H16O2
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
52244-70-9
SMILES
COc1ccc(CCCCO)cc1
InChI Key
ONIBHZIXCLTLNO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3
Names and Synonyms
- 4-Methoxybenzenebutanol Systematic Name
- Benzenebutanol, 4-methoxy- Synonym
- 1-Butanol, 4-(p-methoxyphenyl)- Synonym
- 4-Methoxybenzenebutanol Synonym
- 4-(p-Methoxyphenyl)-1-butanol Synonym
- 4-(4-Methoxyphenyl)butanol Synonym
- 4-(4-Methoxyphenyl)-1-butanol Synonym
- 4-(4-Hydroxybutyl)anisole Synonym
- NSC 141198 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.247 g/mol | RDKit | |
| Canonical SMILES | OCCCCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONIBHZIXCLTLNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.5 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzenebutanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.0101999999999998 | RDKit |
| 2.0102 | RDKit | |
| Molar Refractivity | 53.01780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 180.115029752 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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 = 180.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O2.
