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Molecule
Dimethylbenzylcarbinyl Acetate
CAS: 151-05-3 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 151-05-3
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
151-05-3
SMILES
CC(=O)OC(C)(C)Cc1ccccc1
InChI Key
FLUWAIIVLCVEKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
Names and Synonyms
- Dimethylbenzylcarbinyl Acetate Common Name
- 2-Methyl-1-phenyl-2-propyl acetate Synonym
- Dimethylbenzylcarbonyl acetate Synonym
- Acetic acid 1,1-Dimethyl-2-phenylethyl ester Synonym
- Benzeneethanol, α,α-dimethyl-, 1-acetate Synonym
- Phenethyl alcohol, α,α-dimethyl-, acetate Synonym
- Benzeneethanol, α,α-dimethyl-, acetate Synonym
- Benzyldimethylcarbinyl acetate Synonym
- Dimethylbenzylcarbinyl acetate Synonym
- α,α-Dimethylphenethyl acetate Synonym
- DMBCA Synonym
- Dimethylbenzylcarbinol acetate Synonym
- Benzyldimethylcarbinol acetate Synonym
- 1,1-Dimethyl-2-phenylethyl acetate Synonym
- 2-Methyl-1-phenylpropan-2-yl acetate Synonym
- NSC 46123 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25800000000004 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLUWAIIVLCVEKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethylbenzylcarbinyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.570800000000001 | RDKit |
| 2.5708 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 55.99100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 101-105 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
