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Hexyl Benzoate
CAS: 6789-88-4 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6789-88-4
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Hexyl Benzoate
Benzoic acid, hexyl ester
Hexyl benzoate
n-Hexyl benzoate
1-Hexyl benzoate
Hexyl alcohol, benzoate
Identifiers:
SMILES:
CCCCCCOC(=O)c1ccccc1
InChI:
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Key Properties
Boiling Point
272 °C @ Press: 770 Torr
CAS Common Chemistry
Density
0.97 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 | 206.28 g/mol | CAS Common Chemistry |
| 206.28500000000003 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.971 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 272 °C @ Press: 770 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUGLJVMIFJNVFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.423700000000002 | RDKit |
| Molar Refractivity | 60.866500000000045 | RDKit |
