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Molecule
Octyl Benzoate
CAS: 94-50-8 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-50-8
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
94-50-8
SMILES
CCCCCCCCOC(=O)c1ccccc1
InChI Key
VECVSKFWRQYTAL-UHFFFAOYSA-N
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
Names and Synonyms
- Octyl Benzoate Common Name
- Benzoic acid 1-octanyl ester Synonym
- Caprylyl benzoate Synonym
- Benzoic acid, octyl ester Synonym
- n-Octyl benzoate Synonym
- Octyl benzoate Synonym
- 1-Octyl benzoate Synonym
- Octyl alcohol, benzoate Synonym
- NSC 21846 Synonym
- Dena PF 681 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9614 g/cm3 @ 20 °C | 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 |
| 4.2039 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 70.10050000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
| Boiling Point | 182-183 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 234.34 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
