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Molecule
Isopropyl Benzoate
CAS: 939-48-0 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-48-0
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
939-48-0
SMILES
CC(C)OC(=O)c1ccccc1
InChI Key
FEXQDZTYJVXMOS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
Names and Synonyms
- Isopropyl Benzoate Synonym
- Benzoic acid, 1-methylethyl ester Synonym
- Benzoic acid, isopropyl ester Synonym
- Isopropyl benzoate Synonym
- Benzoic acid iso-propyl ester Synonym
- 1-Methylethyl benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 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 |
| 2.2518 | RDKit | |
| Molar Refractivity | 46.99350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
