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2-Phenyl-1-Propanol
CAS: 98103-87-8 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98103-87-8
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
2-Phenyl-1-Propanol
(RS)-2-Phenyl-1-propanol
(±)-2-Phenylpropanol
NSC 5232
(±)-β-Methylbenzeneethanol
(±)-2-Phenyl-1-propanol
2-Phenylpropanol
1-Propanol, 2-phenyl-
1-Hydroxy-2-phenylpropane
2-Phenylpropyl alcohol
β-Methylphenethyl alcohol
2-Phenyl-1-propanol
β-Phenylpropyl alcohol
Hydratropyl alcohol
Hydratropic alcohol
β-Methylbenzeneethanol
Phenethyl alcohol, β-methyl-
Benzeneethanol, β-methyl-
Identifiers:
SMILES:
CC(CO)c1ccccc1
InChI:
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.194 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.7824 | RDKit |
molecular_mass | 136.19 g/mol | Legacy Database |
density | 1.01 g/cm³ | Legacy Database |
cas-boiling-point | 112-114 °C @ Press: 12 Torr None | Legacy Database |
cas-canonical-smile | OCC(C=1C=CC=CC1)C None | Legacy Database |
cas-density | 1.0070 g/cm3 @ Temp: 16 °C None | Legacy Database |
cas-inchi | InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=RNDNSYIPLPAXAZ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 125-127 °C None | Legacy Database |
cas-name | 2-Phenyl-1-propanol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 41.94280000000002 | RDKit |