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Molecule
Diphenolic Acid
CAS: 126-00-1 · C17H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126-00-1
- Molecular Formula
- C17H18O4
- Molecular Mass
- 286.33 g/mol
Identifiers
CAS Registry Number
126-00-1
SMILES
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
VKOUCJUTMGHNOR-UHFFFAOYSA-N
InChI
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
Names and Synonyms
- Diphenolic Acid Common Name
- DPA Synonym
- Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl- Synonym
- Valeric acid, 4,4-bis(p-hydroxyphenyl)- Synonym
- 4-Hydroxy-γ-(4-hydroxyphenyl)-γ-methylbenzenebutanoic acid Synonym
- 4,4-Bis(p-hydroxyphenyl)pentanoic acid Synonym
- 4,4-Bis(4-hydroxyphenyl)pentanoic acid Synonym
- γ,γ-Bis(p-hydroxyphenyl)valeric acid Synonym
- 4,4-Bis(p-hydroxyphenyl)valeric acid Synonym
- Diphenolic acid Synonym
- 4,4-Bis(4-hydroxyphenyl)valeric acid Synonym
- 4,4-Bis(4-hydroxyphenyl)pentanic acid Synonym
- 4,4′-Bis(4-hydroxyphenyl)valeric acid Synonym
- NSC 3371 Synonym
- NSC 34824 Synonym
- NSC 55069 Synonym
- Bisphenol acid Synonym
- D 1274 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.327 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C1=CC=C(O)C=C1)(C2=CC=C(O)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=VKOUCJUTMGHNOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(4-hydroxyphenyl)valeric acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 3.268600000000002 | RDKit |
| 3.2686 | RDKit | |
| Molar Refractivity | 79.53740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 286.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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.
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MW = 286.33 g/mol. Edit any field — others recompute live.
