Back to Search
Isopropyl Benzoate
CAS: 939-48-0 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
939-48-0
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Isopropyl Benzoate
Benzoic acid, 1-methylethyl ester
Benzoic acid, isopropyl ester
Isopropyl benzoate
Benzoic acid iso-propyl ester
1-Methylethyl benzoate
Identifiers:
SMILES:
CC(C)OC(=O)c1ccccc1
InChI:
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
Key Properties
Boiling Point
216 °C
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEXQDZTYJVXMOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2518000000000002 | RDKit |
| Molar Refractivity | 46.99350000000003 | RDKit |
