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Molecule
4-Butoxybenzenemethanol
CAS: 6214-45-5 · C11H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6214-45-5
- Molecular Formula
- C11H16O2
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
6214-45-5
SMILES
CCCCOc1ccc(CO)cc1
InChI Key
MGKNBDBZIKPUFM-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,12H,2-3,8-9H2,1H3
Names and Synonyms
- 4-Butoxybenzenemethanol Synonym
- Benzenemethanol, 4-butoxy- Synonym
- Benzyl alcohol, p-butoxy- Synonym
- 4-Butoxybenzenemethanol Synonym
- 4-Butoxybenzyl alcohol Synonym
- p-Butoxybenzyl alcohol Synonym
- NSC 69089 Synonym
- (4-Butoxyphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.247 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,12H,2-3,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGKNBDBZIKPUFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 4-Butoxybenzenemethanol | 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 | 2.3578 | RDKit |
| Molar Refractivity | 52.76780000000004 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 | 135-137 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
