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2,4-Dimethylbenzyl Alcohol
CAS: 16308-92-2 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16308-92-2
Molecular Formula:
C9H12O
Molecular Weight:
136.19400000000002 g/mol
Names and Synonyms:
2,4-Dimethylbenzyl Alcohol
Benzenemethanol, 2,4-dimethyl-
Benzyl alcohol, 2,4-dimethyl-
2,4-Dimethylbenzenemethanol
2,4-Dimethylbenzyl alcohol
(2,4-Dimethylphenyl)methanol
Identifiers:
SMILES:
Cc1ccc(CO)c(C)c1
InChI:
InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.19 g/mol | Legacy Database |
cas-boiling-point | 232 °C None | Legacy Database |
cas-canonical-smile | OCC1=CC=C(C=C1C)C None | Legacy Database |
cas-inchi | InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=QUIMJTKRVOBTQN-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 22 °C None | Legacy Database |
cas-name | 2,4-Dimethylbenzyl alcohol None | Legacy Database |
LogP | 1.79574 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.19400000000002 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 | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 41.83880000000001 | RDKit |