Back to Search
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
Names and Synonyms:
Dimethylbenzylcarbinyl Acetate
2-Methyl-1-phenyl-2-propyl acetate
Dimethylbenzylcarbonyl acetate
Acetic acid 1,1-Dimethyl-2-phenylethyl ester
Benzeneethanol, α,α-dimethyl-, 1-acetate
Phenethyl alcohol, α,α-dimethyl-, acetate
Benzeneethanol, α,α-dimethyl-, acetate
Benzyldimethylcarbinyl acetate
Dimethylbenzylcarbinyl acetate
α,α-Dimethylphenethyl acetate
DMBCA
Dimethylbenzylcarbinol acetate
Benzyldimethylcarbinol acetate
1,1-Dimethyl-2-phenylethyl acetate
2-Methyl-1-phenylpropan-2-yl acetate
NSC 46123
Identifiers:
SMILES:
CC(=O)OC(C)(C)Cc1ccccc1
InChI:
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
Key Properties
Boiling Point
101-105 °C @ Press: 10 Torr
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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25800000000004 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Boiling Point | 101-105 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.99100000000004 | RDKit |
