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Molecule
Methyl Tiglate
CAS: 6622-76-0 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6622-76-0
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
6622-76-0
SMILES
C/C=C(C)C(=O)OC
InChI Key
YYJWBYNQJLBIGS-SNAWJCMRSA-N
InChI
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
Names and Synonyms
- Methyl Tiglate Synonym
- 2-Butenoic acid, 2-methyl-, methyl ester, (2E)- Synonym
- Crotonic acid, 2-methyl-, methyl ester, (E)- Synonym
- 2-Butenoic acid, 2-methyl-, methyl ester, (E)- Synonym
- Tiglic acid, methyl ester Synonym
- Methyl tiglate Synonym
- Methyl (E)-2-methylcrotonate Synonym
- Methyl trans-2-methylcrotonate Synonym
- Methyl α-methylcrotonate Synonym
- (E)-Methyl 2-methyl-2-butenoate Synonym
- NSC 55277 Synonym
- Methyl trans-2-methyl-2-butenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999998 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94980 g/cm3 @ 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 |
| 1.1256 | RDKit | |
| Molar Refractivity | 31.44699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 g/mol | RDKit |
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; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
