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Geranyl Benzoate
CAS: 94-48-4 | C17H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-48-4
Molecular Formula:
C17H22O2
Molecular Mass:
258.36 g/mol
Names and Synonyms:
Geranyl Benzoate
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-
Benzoic acid geraniol ester
trans-3,7-Dimethyl-2,6-octadienyl benzoate
Geraniol benzoate
Geranyl benzoate
3,7-Dimethyl-2,6-octadienyl benzoate
(E)-3,7-Dimethylocta-2,6-dien-1-yl benzoate
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1
InChI:
InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
Key Properties
Boiling Point
180-183 °C @ Press: 8 Torr
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 | 258.36 g/mol | CAS Common Chemistry |
| 258.361 g/mol | RDKit | |
| 258.161979944 g/mol | RDKit | |
| Boiling Point | 180-183 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=YDVXYTIIPGKIJP-NTCAYCPXSA-N | CAS Common Chemistry |
| Name | Geranyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 4.536100000000004 | RDKit |
| Molar Refractivity | 79.14650000000005 | RDKit |
