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3,5-Bis(1,1-Dimethylethyl)-4-Hydroxybenzeneacetic Acid
CAS: 1611-03-6 | C16H24O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1611-03-6
Molecular Formula:
C16H24O3
Molecular Mass:
264.36 g/mol
Names and Synonyms:
3,5-Bis(1,1-Dimethylethyl)-4-Hydroxybenzeneacetic Acid
Benzeneacetic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Acetic acid, (3,5-di-tert-butyl-4-hydroxyphenyl)-
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzeneacetic acid
3,5-Di-tert-butyl-4-hydroxyphenylacetic acid
2,6-Di-tert-butyl-4-(carboxymethyl)phenol
(4-Hydroxy-3,5-di-tert-butylphenyl)acetic acid
2-(3,5-Di-tert-butyl-4-hydroxyphenyl)acetic acid
2-[3,5-Di(tert-butyl)-4-hydroxyphenyl]acetic acid
Identifiers:
SMILES:
CC(C)(C)c1cc(CC(=O)O)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C16H24O3/c1-15(2,3)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3,(H,17,18)
Key Properties
Melting Point
158-159 °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(O)CC=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)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QLMGIWHWWWXXME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.6143000000000023 | RDKit |
| Molar Refractivity | 76.84660000000005 | RDKit |
