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Molecule
Dimethylbenzylcarbinyl Butyrate
CAS: 10094-34-5 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10094-34-5
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
10094-34-5
SMILES
CCCC(=O)OC(C)(C)Cc1ccccc1
InChI Key
SHSGYHAHMQLYRB-UHFFFAOYSA-N
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
Names and Synonyms
- Dimethylbenzylcarbinyl Butyrate Common Name
- Butanoic acid, 1,1-dimethyl-2-phenylethyl ester Synonym
- Butyric acid, α,α-dimethylphenethyl ester Synonym
- Benzyldimethylcarbinyl butyrate Synonym
- α,α-Dimethylphenethyl butyrate Synonym
- Dimethylbenzylcarbinyl butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999998 g/mol | RDKit | |
| 220.312 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 |
| 3.351 | RDKit | |
| 3.51 | chempirical lib | |
| Molar Refractivity | 65.22500000000005 cm³/mol | RDKit |
| Fraction Csp3 | 0.5 | chempirical lib |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 220.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 220.31 g/mol. Edit any field — others recompute live.
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