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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 Mass:
150.22 g/mol
Names and Synonyms:
4-Phenyl-2-Butanol
Benzenepropanol, α-methyl-
2-Butanol, 4-phenyl-
α-Methylbenzenepropanol
4-Phenyl-2-butanol
1-Phenyl-3-butanol
1-Methyl-3-phenyl-1-propanol
2-Hydroxy-4-phenylbutane
(±)-4-Phenylbutan-2-ol
NSC 69076
(±)-3-Phenyl-1-methylpropanol
(3-Hydroxybutyl)benzene
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
Key Properties
Boiling Point
239 °C
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
0.99 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9899 g/cm3 @ Temp: 1 °C | CAS Common Chemistry | |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDWRKZLROIFUML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 4-Phenyl-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0 | RDKit |
| Molar Refractivity | 46.44380000000004 | RDKit |
