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Butyl (2E,4E)-2,4-Hexadienoate
CAS: 7367-78-4 | C10H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7367-78-4
Molecular Formula:
C10H16O2
Molecular Mass:
168.24 g/mol
Names and Synonyms:
Butyl (2E,4E)-2,4-Hexadienoate
2,4-Hexadienoic acid, butyl ester, (2E,4E)-
Sorbic acid, butyl ester
2,4-Hexadienoic acid, butyl ester, (E,E)-
Butyl (2E,4E)-2,4-hexadienoate
n-Butyl sorbate
Butyl sorbate
NSC 19181
(2E,4E)-2,4-Hexadienoic acid butyl ester
Identifiers:
SMILES:
C/C=C/C=C/C(=O)OCCCC
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+
Key Properties
Melting Point
120-140 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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 | 168.24 g/mol | CAS Common Chemistry |
| 168.23599999999996 g/mol | RDKit | |
| 168.115029752 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9216 g/cm3 @ Temp: 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 |
| Molar Refractivity | 49.82100000000003 | RDKit |
