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Molecule
Α-Ethyl-Α-Methylbenzenepropanol
CAS: 10415-87-9 · C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10415-87-9
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.27 g/mol
Identifiers
CAS Registry Number
10415-87-9
SMILES
CCC(C)(O)CCc1ccccc1
InChI Key
AEJRTNBCFUOSEM-UHFFFAOYSA-N
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
Names and Synonyms
- Α-Ethyl-Α-Methylbenzenepropanol Common Name
- Benzenepropanol, α-ethyl-α-methyl- Synonym
- 3-Pentanol, 3-methyl-1-phenyl- Synonym
- α-Ethyl-α-methylbenzenepropanol Synonym
- Phenylethyl(ethyl)methyl carbinol Synonym
- Phenethylmethylethylcarbinol Synonym
- 3-Methyl-1-phenyl-3-pentanol Synonym
- 3-Methyl-5-phenyl-3-pentanol Synonym
- (±)-5-Phenyl-3-methyl-3-pentanol Synonym
- (±)-3-Methyl-1-phenyl-3-pentanol Synonym
- 1-Phenyl-3-methyl-3-pentanol Synonym
- NSC 60568 Synonym
- Ethyl methyl β-phenylethyl carbinol Synonym
- (2-Phenylethyl)methylethylcarbinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.275 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9552 g/cm3 @ 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 |
| 2.7802 | RDKit | |
| Molar Refractivity | 55.67780000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
External Resources
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Quick conversion
MW = 178.27 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
