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P-Cresyl Isovalerate
CAS: 55066-56-3 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55066-56-3
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
P-Cresyl Isovalerate
Butanoic acid, 3-methyl-, 4-methylphenyl ester
Isovaleric acid, p-tolyl ester
p-Cresyl isovalerate
3-Methylbutanoic acid 4-methylphenyl ester
NSC 32511
(4-Methylphenyl) 3-methylbutanoate
Identifiers:
SMILES:
Cc1ccc(OC(=O)CC(C)C)cc1
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
Key Properties
Boiling Point
255-257 °C
CAS Common Chemistry
Density
0.99 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 | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9884 g/cm3 @ Temp: 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 |
| Molar Refractivity | 56.269000000000034 | RDKit |
