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Methyl 3,5-Bis(1,1-Dimethylethyl)-4-Hydroxybenzoate
CAS: 2511-22-0 | C16H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2511-22-0
Molecular Formula:
C16H24O3
Molecular Mass:
264.36 g/mol
Names and Synonyms:
Methyl 3,5-Bis(1,1-Dimethylethyl)-4-Hydroxybenzoate
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester
Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate
Methyl 3,5-Di-tert-butyl-4-hydroxybenzoate
3,5-Di-tert-butyl-4-hydroxybenzoic acid methyl ester
4-(Methoxycarbonyl)-2,6-di-tert-butylphenol
2,6-Di-tert-butyl-4-methoxycarbonylphenol
Identifiers:
SMILES:
COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3
Key Properties
Melting Point
87-88 °C
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 | 264.36 g/mol | CAS Common Chemistry |
| 264.36499999999995 g/mol | RDKit | |
| 264.172544628 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPVYFJALDJUSOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.773800000000003 | RDKit |
| Molar Refractivity | 76.84630000000004 | RDKit |
