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Molecule
3-Butoxyphenol
CAS: 18979-72-1 · C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18979-72-1
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
18979-72-1
SMILES
CCCCOc1cccc(O)c1
InChI Key
VGIJZDWQVCXVNL-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8,11H,2-3,7H2,1H3
Names and Synonyms
- 3-Butoxyphenol Systematic Name
- Phenol, 3-butoxy- Synonym
- Phenol, m-butoxy- Synonym
- 3-Butoxyphenol Synonym
- m-Butoxyphenol Synonym
- Resorcinol monobutyl ether Synonym
- 3-n-Butoxyphenol Synonym
- NSC 35992 Synonym
- 3-Butyloxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(OCCCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8,11H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGIJZDWQVCXVNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.5711000000000004 | RDKit |
| 2.5711 | RDKit | |
| Molar Refractivity | 48.509800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 121 °C @ 4 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 = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
