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Molecule
Cis-3-Hexenyl Phenylacetate
CAS: 42436-07-7 · C14H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42436-07-7
- Molecular Formula
- C14H18O2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
42436-07-7
SMILES
CC/C=CCCOC(=O)Cc1ccccc1
InChI Key
FJKFIIYSBXHBCT-ARJAWSKDSA-N
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-
Names and Synonyms
- Cis-3-Hexenyl Phenylacetate Synonym
- Benzeneacetic acid, (3Z)-3-hexen-1-yl ester Synonym
- Benzeneacetic acid, 3-hexenyl ester, (Z)- Synonym
- Benzeneacetic acid, (3Z)-3-hexenyl ester Synonym
- cis-3-Hexenyl phenylacetate Synonym
- Z-3-Hexenyl phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29600000000002 g/mol | RDKit | |
| 218.296 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 |
| 3.1286 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 65.15300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 218.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O2.
