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Molecule
Trans-3-Hexenoic Acid
CAS: 1577-18-0 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1577-18-0
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
1577-18-0
SMILES
CC/C=C/CC(=O)O
InChI Key
XXHDAWYDNSXJQM-ONEGZZNKSA-N
InChI
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
Names and Synonyms
- Trans-3-Hexenoic Acid Synonym
- 3-Hexenoic acid, (3E)- Synonym
- 3-Hexenoic acid, (E)- Synonym
- (3E)-3-Hexenoic acid Synonym
- trans-3-Hexenoic acid Synonym
- (E)-3-Hexenoic acid Synonym
- 3(E)-Hexenoic acid Synonym
- (3E)-Hex-3-enoic acid Synonym
- (E)-Hex-3-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=XXHDAWYDNSXJQM-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | trans-3-Hexenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4273 | RDKit |
| 1.35 | chempirical lib | |
| Molar Refractivity | 31.683799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 106.5-108 °C @ 13 Torr | CAS Common Chemistry |
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 = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
