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Α-Ethyl-Α-Methylbenzenepropanol
CAS: 10415-87-9 | C12H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10415-87-9
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
Α-Ethyl-Α-Methylbenzenepropanol
Benzenepropanol, α-ethyl-α-methyl-
3-Pentanol, 3-methyl-1-phenyl-
α-Ethyl-α-methylbenzenepropanol
Phenylethyl(ethyl)methyl carbinol
Phenethylmethylethylcarbinol
3-Methyl-1-phenyl-3-pentanol
3-Methyl-5-phenyl-3-pentanol
(±)-5-Phenyl-3-methyl-3-pentanol
(±)-3-Methyl-1-phenyl-3-pentanol
1-Phenyl-3-methyl-3-pentanol
NSC 60568
Ethyl methyl β-phenylethyl carbinol
(2-Phenylethyl)methylethylcarbinol
Identifiers:
SMILES:
CCC(C)(O)CCc1ccccc1
InChI:
InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
Key Properties
Melting Point
3 °C
CAS Common Chemistry
Density
0.96 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 | 178.27 g/mol | CAS Common Chemistry |
| 178.275 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9552 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C)(CC)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEJRTNBCFUOSEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3 °C | CAS Common Chemistry |
| Name | α-Ethyl-α-methylbenzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.7802000000000016 | RDKit |
| Molar Refractivity | 55.67780000000005 | RDKit |
