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Dimethylbenzylcarbinyl Butyrate
CAS: 10094-34-5 | C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10094-34-5
Molecular Formula:
C14H20O2
Molecular Mass:
220.31 g/mol
Names and Synonyms:
Dimethylbenzylcarbinyl Butyrate
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
Butyric acid, α,α-dimethylphenethyl ester
Benzyldimethylcarbinyl butyrate
α,α-Dimethylphenethyl butyrate
Dimethylbenzylcarbinyl butyrate
Identifiers:
SMILES:
CCCC(=O)OC(C)(C)Cc1ccccc1
InChI:
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
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 | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999998 g/mol | RDKit | |
| 220.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)CC=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHSGYHAHMQLYRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethylbenzylcarbinyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3510000000000018 | RDKit |
| Molar Refractivity | 65.22500000000005 | RDKit |
