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Molecule
Bisphenol B
CAS: 77-40-7 · C16H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-40-7
- Molecular Formula
- C16H18O2
- Molecular Mass
- 242.32 g/mol
Identifiers
CAS Registry Number
77-40-7
SMILES
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
HTVITOHKHWFJKO-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
Names and Synonyms
- Bisphenol B Synonym
- Phenol, 4,4′-(1-methylpropylidene)bis- Synonym
- Phenol, 4,4′-sec-butylidenedi- Synonym
- 4,4′-(1-Methylpropylidene)bis[phenol] Synonym
- 2,2-Bis(p-hydroxyphenyl)butane Synonym
- 2,2-Bis(4-hydroxyphenyl)butane Synonym
- Bis(4-hydroxyphenyl)methylethylmethane Synonym
- Bisphenol B Synonym
- p,p′-sec-Butylidenediphenol Synonym
- 4,4′-sec-Butylidenediphenol Synonym
- p,p′-Dihydroxy-2,2-diphenylbutane Synonym
- 4,4′-Dihydroxy-2,2-diphenylbutane Synonym
- Butane, 2,2-bis(4-hydroxyphenyl)- Synonym
- NSC 1775 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.31799999999998 g/mol | RDKit | |
| 242.318 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTVITOHKHWFJKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120.5 °C | CAS Common Chemistry |
| Name | Bisphenol B | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.8138000000000023 | RDKit |
| 3.8138 | RDKit | |
| Molar Refractivity | 72.95860000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 242.130679816 g/mol | RDKit |
| Boiling Point | 204-207 °C @ 5 Torr | CAS Common Chemistry |
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 |
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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.
External Resources
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MW = 242.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O2.
