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4-Phenyl-2-Butanol
CAS: 2344-70-9 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2344-70-9
Molecular Formula:
C10H14O
Molecular Weight:
150.221 g/mol
Names and Synonyms:
4-Phenyl-2-Butanol
(3-Hydroxybutyl)benzene
(±)-3-Phenyl-1-methylpropanol
NSC 69076
(±)-4-Phenylbutan-2-ol
2-Hydroxy-4-phenylbutane
1-Methyl-3-phenyl-1-propanol
1-Phenyl-3-butanol
4-Phenyl-2-butanol
α-Methylbenzenepropanol
2-Butanol, 4-phenyl-
Benzenepropanol, α-methyl-
Identifiers:
SMILES:
CC(O)CCc1ccccc1
InChI:
InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.221 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.0 | RDKit |
| molecular_mass | 150.22 g/mol | Legacy Database | |
| density | 0.99 g/cm³ | Legacy Database | |
| cas-boiling-point | 239 °C | Legacy Database | |
| cas-canonical-smile | OC(C)CCC=1C=CC=CC1 | Legacy Database | |
| cas-density | 0.9899 g/cm3 @ Temp: 1 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=GDWRKZLROIFUML-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 61 °C | Legacy Database | |
| cas-name | 4-Phenyl-2-butanol | Legacy Database | |
| Molar | Molar Refractivity | 46.44380000000004 | RDKit |
