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Cis-3-Hexenyl Phenylacetate
CAS: 42436-07-7 | C14H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42436-07-7
Molecular Formula:
C14H18O2
Molecular Mass:
218.30 g/mol
Names and Synonyms:
Cis-3-Hexenyl Phenylacetate
Benzeneacetic acid, (3Z)-3-hexen-1-yl ester
Benzeneacetic acid, 3-hexenyl ester, (Z)-
Benzeneacetic acid, (3Z)-3-hexenyl ester
cis-3-Hexenyl phenylacetate
Z-3-Hexenyl phenylacetate
Identifiers:
SMILES:
CC/C=CCCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/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 | 218.30 g/mol | CAS Common Chemistry |
| 218.29600000000002 g/mol | RDKit | |
| 218.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=FJKFIIYSBXHBCT-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.1286000000000023 | RDKit |
| Molar Refractivity | 65.15300000000005 | RDKit |
