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Molecule
Cis-3-Hexenyl Benzoate
CAS: 25152-85-6 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25152-85-6
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
25152-85-6
SMILES
CC/C=CCCOC(=O)c1ccccc1
InChI Key
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
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-
Names and Synonyms
- Cis-3-Hexenyl Benzoate Common Name
- 3-Hexen-1-ol, 1-benzoate, (3Z)- Synonym
- 3-Hexen-1-ol, benzoate, (Z)- Synonym
- 3-Hexen-1-ol, benzoate, (3Z)- Synonym
- cis-3-Hexenyl benzoate Synonym
- (Z)-3-Hexenyl benzoate Synonym
- (Z)-3-Hexen-1-yl benzoate Synonym
- Benzoic acid-cis-3-hexene ester Synonym
- Leaf benzoate Synonym
- (3Z)-Hexenyl benzoate Synonym
- (Z)-Hex-3-en-1-yl benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26900000000003 g/mol | RDKit | |
| 204.269 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 |
| 3.1997 | RDKit | |
| Molar Refractivity | 60.77250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
