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1-Butoxy-3-Phenoxy-2-Propanol
CAS: 3102-00-9 | C13H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3102-00-9
Molecular Formula:
C13H20O3
Molecular Mass:
224.30 g/mol
Names and Synonyms:
1-Butoxy-3-Phenoxy-2-Propanol
2-Propanol, 1-butoxy-3-phenoxy-
1-Butoxy-3-phenoxy-2-propanol
1-Phenoxy-3-butoxy-2-propanol
3-Butoxy-1-phenoxy-2-propanol
Febuprol
Valbil
Valbilan
H 33
K 10033
NSC 30151
Identifiers:
SMILES:
CCCCOCC(O)COc1ccccc1
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
Key Properties
Boiling Point
165 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999998 g/mol | RDKit | |
| 224.1412445 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0336 g/cm3 @ Temp: 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 |
| Molar Refractivity | 63.67080000000005 | RDKit |
