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Trans-2-Hexenoic Acid
CAS: 13419-69-7 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13419-69-7
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
Trans-2-Hexenoic Acid
2-Hexenoic acid, (2E)-
2-Hexenoic acid, (E)-
(2E)-2-Hexenoic acid
trans-2-Hexenoic acid
(E)-2-Hexenoic acid
Identifiers:
SMILES:
CCC/C=C/C(=O)O
InChI:
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
Key Properties
Boiling Point
98-102 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
30-32 °C
CAS Common Chemistry
Density
0.95 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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999998 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.946945 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 98-102 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=NIONDZDPPYHYKY-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 30-32 °C | CAS Common Chemistry |
| Name | trans-2-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 |
| Molar Refractivity | 31.683799999999987 | RDKit |
