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Bisphenol B
CAS: 77-40-7 | C16H18O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
77-40-7
Molecular Formula:
C16H18O2
Molecular Mass:
242.32 g/mol
Names and Synonyms:
Bisphenol B
Phenol, 4,4′-(1-methylpropylidene)bis-
Phenol, 4,4′-sec-butylidenedi-
4,4′-(1-Methylpropylidene)bis[phenol]
2,2-Bis(p-hydroxyphenyl)butane
2,2-Bis(4-hydroxyphenyl)butane
Bis(4-hydroxyphenyl)methylethylmethane
Bisphenol B
p,p′-sec-Butylidenediphenol
4,4′-sec-Butylidenediphenol
p,p′-Dihydroxy-2,2-diphenylbutane
4,4′-Dihydroxy-2,2-diphenylbutane
Butane, 2,2-bis(4-hydroxyphenyl)-
NSC 1775
Identifiers:
SMILES:
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
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
Key Properties
Boiling Point
204-207 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
120.5 °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 | 242.32 g/mol | CAS Common Chemistry |
| 242.31799999999998 g/mol | RDKit | |
| 242.130679816 g/mol | RDKit | |
| Boiling Point | 204-207 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 72.95860000000005 | RDKit |
