Back to Search
Molecule
Methyl 2,4-Hexadienoate
CAS: 1515-80-6 · C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1515-80-6
- Molecular Formula
- C7H10O2
- Molecular Mass
- 126.15 g/mol
Identifiers
CAS Registry Number
1515-80-6
SMILES
CC=CC=CC(=O)OC
InChI Key
KWKVAGQCDSHWFK-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3
Names and Synonyms
- Methyl 2,4-Hexadienoate Synonym
- 2,4-Hexadienoic acid, methyl ester Synonym
- Methyl 2,4-hexadienoate Synonym
- NSC 33701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.15 g/mol | CAS Common Chemistry |
| 126.15499999999999 g/mol | RDKit | |
| 126.155 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9612 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWKVAGQCDSHWFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | Methyl 2,4-hexadienoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2917 | RDKit |
| 1.38 | chempirical lib | |
| Molar Refractivity | 35.97 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 126.06807956 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
Convert
Quick conversion
MW = 126.15 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O2.
