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Molecule
Cis-3-Hexenyl Acetate
CAS: 3681-71-8 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3681-71-8
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
3681-71-8
SMILES
CC/C=CCCOC(C)=O
InChI Key
NPFVOOAXDOBMCE-PLNGDYQASA-N
InChI
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
Names and Synonyms
- Cis-3-Hexenyl Acetate Common Name
- 3-Hexen-1-ol, 1-acetate, (3Z)- Synonym
- 3-Hexen-1-ol, acetate, (Z)- Synonym
- 3-Hexen-1-ol, acetate, (3Z)- Synonym
- cis-3-Hexenyl acetate Synonym
- (Z)-3-Hexenyl acetate Synonym
- cis-3-Hexenyl ethanoate Synonym
- (Z)-3-Hexen-1-ol acetate Synonym
- (Z)-Hex-3-en-1-yl acetate Synonym
- cis-3-Hexenol acetate Synonym
- cis-Hex-3-en-1-yl acetate Synonym
- (Z)-3-Hexen-1-yl acetate Synonym
- (3Z)-Hexen-1-yl acetate Synonym
- 3Z-Hexenyl acetate Synonym
- cis-3-Hexen-1-ol acetate Synonym
- 3Z-Hexen-1-ol acetate Synonym
- Leaf acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- | CAS Common Chemistry |
| InChI Key | InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9058 | RDKit |
| Molar Refractivity | 40.68100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
