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Methyl Tiglate
CAS: 6622-76-0 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6622-76-0
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
Methyl Tiglate
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
Crotonic acid, 2-methyl-, methyl ester, (E)-
2-Butenoic acid, 2-methyl-, methyl ester, (E)-
Tiglic acid, methyl ester
Methyl tiglate
Methyl (E)-2-methylcrotonate
Methyl trans-2-methylcrotonate
Methyl α-methylcrotonate
(E)-Methyl 2-methyl-2-butenoate
NSC 55277
Methyl trans-2-methyl-2-butenoate
Identifiers:
SMILES:
C/C=C(C)C(=O)OC
InChI:
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
Key Properties
Boiling Point
139 °C
CAS Common Chemistry
Melting Point
124-125 °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 |
| 0.94980 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=YYJWBYNQJLBIGS-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C | CAS Common Chemistry |
| Name | Methyl tiglate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1256000000000002 | RDKit |
| Molar Refractivity | 31.44699999999999 | RDKit |
