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Cis-3-Hexenyl Benzoate
CAS: 25152-85-6 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25152-85-6
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
Cis-3-Hexenyl Benzoate
3-Hexen-1-ol, 1-benzoate, (3Z)-
3-Hexen-1-ol, benzoate, (Z)-
3-Hexen-1-ol, benzoate, (3Z)-
cis-3-Hexenyl benzoate
(Z)-3-Hexenyl benzoate
(Z)-3-Hexen-1-yl benzoate
Benzoic acid-cis-3-hexene ester
Leaf benzoate
(3Z)-Hexenyl benzoate
(Z)-Hex-3-en-1-yl benzoate
Identifiers:
SMILES:
CC/C=CCCOC(=O)c1ccccc1
InChI:
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
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 | 204.27 g/mol | CAS Common Chemistry |
| 204.26900000000003 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=BCOXBEHFBZOJJZ-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.1997000000000018 | RDKit |
| Molar Refractivity | 60.77250000000004 | RDKit |
