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Molecule
1-Butoxy-3-Phenoxy-2-Propanol
CAS: 3102-00-9 · C13H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3102-00-9
- Molecular Formula
- C13H20O3
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
3102-00-9
SMILES
CCCCOCC(O)COc1ccccc1
InChI Key
WBLXZPHICYCDGN-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
Names and Synonyms
- 1-Butoxy-3-Phenoxy-2-Propanol Synonym
- 2-Propanol, 1-butoxy-3-phenoxy- Synonym
- 1-Butoxy-3-phenoxy-2-propanol Synonym
- 1-Phenoxy-3-butoxy-2-propanol Synonym
- 3-Butoxy-1-phenoxy-2-propanol Synonym
- Febuprol Synonym
- Valbil Synonym
- Valbilan Synonym
- H 33 Synonym
- K 10033 Synonym
- NSC 30151 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999998 g/mol | RDKit | |
| 224.3 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0336 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | OC(COC=1C=CC=CC1)COCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBLXZPHICYCDGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 1-Butoxy-3-phenoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.2430000000000003 | RDKit |
| 2.243 | RDKit | |
| Molar Refractivity | 63.67080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 224.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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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Quick conversion
MW = 224.30 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O3.
