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Molecule
P-Cresyl Isovalerate
CAS: 55066-56-3 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55066-56-3
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
55066-56-3
SMILES
Cc1ccc(OC(=O)CC(C)C)cc1
InChI Key
MVDPTWHTUYDLTL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
Names and Synonyms
- P-Cresyl Isovalerate Common Name
- Butanoic acid, 3-methyl-, 4-methylphenyl ester Synonym
- Isovaleric acid, p-tolyl ester Synonym
- p-Cresyl isovalerate Synonym
- 3-Methylbutanoic acid 4-methylphenyl ester Synonym
- NSC 32511 Synonym
- (4-Methylphenyl) 3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9884 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 255-257 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVDPTWHTUYDLTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | p-Cresyl isovalerate | 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 | 2.9465200000000014 | RDKit |
| 2.9465 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.269000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
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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0 ppm
| 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 = 192.26 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
