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Molecule
Isobutyl Benzoate
CAS: 120-50-3 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-50-3
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
120-50-3
SMILES
CC(C)COC(=O)c1ccccc1
InChI Key
KYZHGEFMXZOSJN-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Names and Synonyms
- Isobutyl Benzoate Common Name
- Benzoic acid, 2-methylpropyl ester Synonym
- Benzoic acid, isobutyl ester Synonym
- Isobutyl benzoate Synonym
- 2-Methylpropyl benzoate Synonym
- Benzoic acid iso-butyl ester Synonym
- NSC 6580 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.023 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 242 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYZHGEFMXZOSJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.4994000000000005 | RDKit |
| 2.4994 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.562500000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 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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Quick conversion
MW = 178.23 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
