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Benzyl Tiglate
CAS: 37526-88-8 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37526-88-8
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
Benzyl Tiglate
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-
Tiglic acid benzyl ester
Benzyl tiglate
NSC 69098
Identifiers:
SMILES:
C/C=C(C)C(=O)OCc1ccccc1
InChI:
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
Key Properties
Boiling Point
139 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.04 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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24200000000002 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0431 g/cm3 @ Temp: 12 °C | CAS Common Chemistry | |
| Boiling Point | 139 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=QRGSTISKDZCDHV-XCVCLJGOSA-N | CAS Common Chemistry |
| Name | Benzyl tiglate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6960000000000006 | RDKit |
| Molar Refractivity | 55.66900000000004 | RDKit |
