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Molecule
Butyl (2E,4E)-2,4-Hexadienoate
CAS: 7367-78-4 · C10H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7367-78-4
- Molecular Formula
- C10H16O2
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
7367-78-4
SMILES
C/C=C/C=C/C(=O)OCCCC
InChI Key
SCVZKPKDMFXESQ-VSAQMIDASA-N
InChI
InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
Names and Synonyms
- Butyl (2E,4E)-2,4-Hexadienoate Synonym
- 2,4-Hexadienoic acid, butyl ester, (2E,4E)- Synonym
- Sorbic acid, butyl ester Synonym
- 2,4-Hexadienoic acid, butyl ester, (E,E)- Synonym
- Butyl (2E,4E)-2,4-hexadienoate Synonym
- n-Butyl sorbate Synonym
- Butyl sorbate Synonym
- NSC 19181 Synonym
- (2E,4E)-2,4-Hexadienoic acid butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.23599999999996 g/mol | RDKit | |
| 168.236 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9216 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCC)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=SCVZKPKDMFXESQ-VSAQMIDASA-N | CAS Common Chemistry |
| Melting Point | 120-140 °C | CAS Common Chemistry |
| Name | Butyl (2E,4E)-2,4-hexadienoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4620000000000006 | RDKit |
| 2.462 | RDKit | |
| 2.55 | chempirical lib | |
| Molar Refractivity | 49.82100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 168.24 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O2.
