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Molecule
5,5′-(1-Methylethylidene)Bis[2-Hydroxy-1,3-Benzenedimethanol]
CAS: 3957-22-0 · C19H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3957-22-0
- Molecular Formula
- C19H24O6
- Molecular Mass
- 348.40 g/mol
Identifiers
CAS Registry Number
3957-22-0
SMILES
CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
InChI Key
ZRIRUWWYQXWRNY-UHFFFAOYSA-N
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
Names and Synonyms
- 5,5′-(1-Methylethylidene)Bis[2-Hydroxy-1,3-Benzenedimethanol] Synonym
- 1,3-Benzenedimethanol, 5,5′-(1-methylethylidene)bis[2-hydroxy- Synonym
- m-Xylene-α,α′-diol, 5,5′-isopropylidenebis[2-hydroxy- Synonym
- 5,5′-(1-Methylethylidene)bis[2-hydroxy-1,3-benzenedimethanol] Synonym
- 2,2-Bis(4-hydroxy-3,5-dihydroxymethylphenyl)propane Synonym
- TM-BIP-A Synonym
- TML-BPA Synonym
- TML-BPA-MF Synonym
- AV Lite TM-BIP-A Synonym
- (Propane-2,2-diylbis(2-hydroxybenzene-5,3,1-triyl))tetramethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.40 g/mol | CAS Common Chemistry |
| 348.39500000000004 g/mol | RDKit | |
| 348.395 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 |
| 121.38 Ų | RDKit | |
| LogP | 1.3928999999999996 | RDKit |
| 1.3929 | RDKit | |
| Molar Refractivity | 92.03280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 348.15728848799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 348.40 g/mol. Edit any field — others recompute live.
