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Pentyl Benzoate
CAS: 2049-96-9 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2049-96-9
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Pentyl Benzoate
Benzoic acid, pentyl ester
Amyl benzoate
Pentyl benzoate
n-Pentyl benzoate
n-Amyl benzoate
Identifiers:
SMILES:
CCCCCOC(=O)c1ccccc1
InChI:
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
Key Properties
Boiling Point
137-138 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.95 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 | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9520 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 137-138 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKNZNUNCDJZTCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.0336000000000016 | RDKit |
| Molar Refractivity | 56.24950000000004 | RDKit |
