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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
Names and Synonyms:
4,4′-(1,3-Dimethylbutylidene)Bis[Phenol]
Phenol, 4,4′-(1,3-dimethylbutylidene)bis-
Phenol, 4,4′-(1,3-dimethylbutylidene)di-
4,4′-(1,3-Dimethylbutylidene)bis[phenol]
2,2-Bis(4-hydroxyphenyl)-4-methylpentane
2,2-(4-Hydroxyphenyl)-4-methylpentane
NSC 73727
Bis MIBK
4,4′-(1,3-Dimethylbutylidene)bisphenol
2,2-Bis(4′-hydroxyphenyl)-4-methylpentane
BisP-MIBK
Bisphenol MIBK
Identifiers:
SMILES:
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
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
Key Properties
Melting Point
150 °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 | 270.37 g/mol | CAS Common Chemistry |
| 270.372 g/mol | RDKit | |
| 270.161979944 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 |
| Molar Refractivity | 82.12260000000005 | RDKit |
