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Molecule
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
Identifiers
CAS Registry Number
2511-22-0
SMILES
COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI Key
UPVYFJALDJUSOV-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 3,5-Bis(1,1-Dimethylethyl)-4-Hydroxybenzoate Systematic Name
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester Synonym
- Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester Synonym
- Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate Synonym
- Methyl 3,5-Di-tert-butyl-4-hydroxybenzoate Synonym
- 3,5-Di-tert-butyl-4-hydroxybenzoic acid methyl ester Synonym
- 4-(Methoxycarbonyl)-2,6-di-tert-butylphenol Synonym
- 2,6-Di-tert-butyl-4-methoxycarbonylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.36 g/mol | CAS Common Chemistry |
| 264.36499999999995 g/mol | RDKit | |
| 264.365 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 |
| 3.7738 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 76.84630000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 264.172544628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 264.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O3.
