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5,5′-(1-Methylethylidene)Bis[2-Hydroxy-1,3-Benzenedimethanol]
CAS: 3957-22-0 | C19H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3957-22-0
Molecular Formula:
C19H24O6
Molecular Mass:
348.40 g/mol
Names and Synonyms:
5,5′-(1-Methylethylidene)Bis[2-Hydroxy-1,3-Benzenedimethanol]
1,3-Benzenedimethanol, 5,5′-(1-methylethylidene)bis[2-hydroxy-
m-Xylene-α,α′-diol, 5,5′-isopropylidenebis[2-hydroxy-
5,5′-(1-Methylethylidene)bis[2-hydroxy-1,3-benzenedimethanol]
2,2-Bis(4-hydroxy-3,5-dihydroxymethylphenyl)propane
TM-BIP-A
TML-BPA
TML-BPA-MF
AV Lite TM-BIP-A
(Propane-2,2-diylbis(2-hydroxybenzene-5,3,1-triyl))tetramethanol
Identifiers:
SMILES:
CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
InChI:
InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3
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 | 348.40 g/mol | CAS Common Chemistry |
| 348.39500000000004 g/mol | RDKit | |
| 348.15728848799995 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(=CC1CO)C(C=2C=C(C(O)=C(C2)CO)CO)(C)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRIRUWWYQXWRNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5′-(1-Methylethylidene)bis[2-hydroxy-1,3-benzenedimethanol] | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| LogP | 1.3928999999999996 | RDKit |
| Molar Refractivity | 92.03280000000001 | RDKit |
