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Molecule
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
Identifiers
CAS Registry Number
37526-88-8
SMILES
C/C=C(C)C(=O)OCc1ccccc1
InChI Key
QRGSTISKDZCDHV-XCVCLJGOSA-N
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+
Names and Synonyms
- Benzyl Tiglate Common Name
- 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)- Synonym
- 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)- Synonym
- Tiglic acid benzyl ester Synonym
- Benzyl tiglate Synonym
- NSC 69098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24200000000002 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0431 g/cm3 @ 12 °C | 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 |
| 2.696 | RDKit | |
| Molar Refractivity | 55.66900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
| Boiling Point | 139 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 190.24 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
