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4,4′-(1,3-Dimethylbutylidene)Bis[Phenol]
CAS: 6807-17-6 | C18H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6807-17-6
- Molecular Formula
- C18H22O2
- Molecular Mass
- 270.37 g/mol
Identifiers
CAS Registry Number
6807-17-6
SMILES
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
VHLLJTHDWPAQEM-UHFFFAOYSA-N
InChI
InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3
Names and Synonyms
- 4,4′-(1,3-Dimethylbutylidene)Bis[Phenol] Systematic Name
- Bis MIBK Synonym
- Phenol, 4,4′-(1,3-dimethylbutylidene)bis- Synonym
- Phenol, 4,4′-(1,3-dimethylbutylidene)di- Synonym
- 4,4′-(1,3-Dimethylbutylidene)bis[phenol] Synonym
- 2,2-Bis(4-hydroxyphenyl)-4-methylpentane Synonym
- 2,2-(4-Hydroxyphenyl)-4-methylpentane Synonym
- NSC 73727 Synonym
- 4,4′-(1,3-Dimethylbutylidene)bisphenol Synonym
- 2,2-Bis(4′-hydroxyphenyl)-4-methylpentane Synonym
- BisP-MIBK Synonym
- Bisphenol MIBK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.37 g/mol | CAS Common Chemistry |
| 270.372 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHLLJTHDWPAQEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 4,4′-(1,3-Dimethylbutylidene)bis[phenol] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.449900000000004 | RDKit |
| 4.4499 | RDKit | |
| 4.05 | chempirical lib | |
| Molar Refractivity | 82.12260000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 270.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
External Resources
Related
Related molecules
Other compounds with formula C18H22O2.
