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Octyl Benzoate
CAS: 94-50-8 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-50-8
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
Octyl Benzoate
Benzoic acid, octyl ester
n-Octyl benzoate
Octyl benzoate
1-Octyl benzoate
Octyl alcohol, benzoate
NSC 21846
Dena PF 681
Benzoic acid 1-octanyl ester
Caprylyl benzoate
Identifiers:
SMILES:
CCCCCCCCOC(=O)c1ccccc1
InChI:
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
Key Properties
Boiling Point
182-183 °C @ Press: 21 Torr
CAS Common Chemistry
Density
0.96 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 | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.161979944 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9614 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 182-183 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VECVSKFWRQYTAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.2039000000000035 | RDKit |
| Molar Refractivity | 70.10050000000005 | RDKit |
