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(E)-2-Methyl-2-Pentenoic Acid
CAS: 16957-70-3 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16957-70-3
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
(E)-2-Methyl-2-Pentenoic Acid
2-Pentenoic acid, 2-methyl-, (2E)-
2-Pentenoic acid, 2-methyl-, (E)-
(2E)-2-Methyl-2-pentenoic acid
trans-2-Methyl-2-pentenoic acid
(E)-2-Methyl-2-pentenoyl chloride
(E)-2-Methyl-2-pentenoic acid
(2E)-2-Methylpent-2-enoic acid
Identifiers:
SMILES:
CC/C=C(C)C(=O)O
InChI:
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
Key Properties
Boiling Point
214 °C
CAS Common Chemistry
Melting Point
24.4 °C
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 | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=JJYWRQLLQAKNAD-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 24.4 °C | CAS Common Chemistry |
| Name | (E)-2-Methyl-2-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4273 | RDKit |
| Molar Refractivity | 31.683799999999987 | RDKit |
