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4-Methoxybenzenebutanol
CAS: 52244-70-9 | C11H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52244-70-9
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
4-Methoxybenzenebutanol
Benzenebutanol, 4-methoxy-
1-Butanol, 4-(p-methoxyphenyl)-
4-Methoxybenzenebutanol
4-(p-Methoxyphenyl)-1-butanol
4-(4-Methoxyphenyl)butanol
4-(4-Methoxyphenyl)-1-butanol
4-(4-Hydroxybutyl)anisole
NSC 141198
Identifiers:
SMILES:
COc1ccc(CCCCO)cc1
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
Key Properties
Boiling Point
118-119 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
3.5 °C
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 | 180.25 g/mol | CAS Common Chemistry |
| 180.247 g/mol | RDKit | |
| 180.115029752 g/mol | RDKit | |
| Boiling Point | 118-119 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.01780000000004 | RDKit |
