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Propyl Benzoate
CAS: 2315-68-6 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2315-68-6
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Propyl Benzoate
Benzoic acid, propyl ester
Propyl benzoate
n-Propyl benzoate
NSC 229333
Identifiers:
SMILES:
CCCOC(=O)c1ccccc1
InChI:
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Key Properties
Boiling Point
211 °C
CAS Common Chemistry
Melting Point
-51.6 °C
CAS Common Chemistry
Density
1.04 g/cm³
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 |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.03606 g/cm3 @ Temp: 5.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propyl_benzoate | CAS Common Chemistry |
| Boiling Point | 211 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDEWPOVQBGFNGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.6 °C | CAS Common Chemistry |
| Name | Propyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2534 | RDKit |
| Molar Refractivity | 47.01550000000003 | RDKit |
