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Trans-2-Octenoic Acid
CAS: 1871-67-6 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-67-6
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Trans-2-Octenoic Acid
2-Octenoic acid, (2E)-
2-Octenoic acid, (E)-
(2E)-2-Octenoic acid
trans-2-Octenoic acid
(E)-Oct-2-enoic acid
(2E)-Oct-2-enoic acid
(E)-2-Octenoic acid
Identifiers:
SMILES:
CCCCC/C=C/C(=O)O
InChI:
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
Key Properties
Boiling Point
95-100 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
2 °C
CAS Common Chemistry
Density
0.93 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.934 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 95-100 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=CWMPPVPFLSZGCY-VOTSOKGWSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | trans-2-Octenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2074999999999996 | RDKit |
| Molar Refractivity | 40.9178 | RDKit |
