Bishydroxyphenylbutane
Product Information
Molecular Formula
C16H18O2
Molecular Weight
242.32
Description
Bisphenol B is a bisphenol.
Synonyms
4,4'-(1-methylpropylidene)bisphenol; 2,2-BIS(P-HYDROXYPHENYL)BUTANE; 2,2-BIS(4-HYDROXYPHENYL)BUTANE; BISPHENOL B; BISHYDROXYPHENYLBUTANE; P,P'-SEC-BUTYLIDENEDIPHENOL; p,p'-Dihydroxy-2,2-diphenylbutane; 4,4'-(1-Methylpropylidene)diphenol
IUPAC Name
4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
SMILES
CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
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
InChI Key
HTVITOHKHWFJKO-UHFFFAOYSA-N
Boiling Point
412.2°C at 760 mmHg
Melting Point
126°C
Purity
99%
Density
1.121 g/cm3
Solubility
Approximate solubility per 100 g: water <0.1 g
Appearance
odorless slightly brown solid
Storage
Store in a cool, dry place. Store in a tightly closed container.
Refractive Index
1.6000 (estimate)
LogP
log Kow = 4.13 (est)
Vapor Pressure
2.5X10-7 mm Hg at 25 °C (est)
Henry's Law Constant
1.2X10-11 atm-cu m/mol at 25 °C (est)
Dissociation Constants
pKa = 10.1 at 25 °C (est)
Safety Information
Hazards
H315:
Causes skin irritation.
H317:
May cause an allergic skin reaction.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Causes skin irritation.
H317:
May cause an allergic skin reaction.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P333+P313:
If skin irritation or a rash occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P333+P313:
If skin irritation or a rash occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Computed Properties
XLogP3
3.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
242.130679813 g/mol
Monoisotopic Mass
242.130679813 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
226
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| JP-2022043346-A | Thermal discoloration writing tool | 2022-01-14 |
| CN-114015197-A | Matrix resin suitable for non-autoclave molding and preparation method thereof | 2021-11-19 |
| CN-114113377-A | Method for simultaneously measuring multiple endocrine disruptors in environmental medium | 2021-11-10 |
| CN-114113422-A | Pretreatment method for monitoring content or migration amount of endocrine disruptors in plastic food packaging material | 2021-11-10 |
| CN-113856574-A | Reversible thermochromic microcapsule and preparation method thereof | 2021-11-09 |
| CN-114057992-A | Resin composition for carbon fiber molding | 2021-11-02 |
| CN-113956441-A | Die pressing free radical modified epoxy resin composition | 2021-10-29 |
| CN-113801889-A | Cell screening model, construction method and application thereof, saccharomycete, preparation method and application thereof | 2021-09-18 |
| CN-113817414-A | High-temperature-resistant cyanate ester insulating heat-conducting adhesive and preparation method thereof | 2021-09-18 |
| CN-113740455-A | Detection method for testing 2, 2-bis (4-hydroxyphenyl) butane in consumer product | 2021-09-03 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 36152365 | 2022-11-01 | Predicting bioconcentration factor and estrogen receptor bioactivity of bisphenol a and its analogues in adult zebrafish by directed message passing neural networks | Environment international |
| 35077665 | 2022-02-25 | New bisphenol A and bisphenol S analogs: Evaluation of their hERα agonistic and antagonistic activities using the OECD 455 in-vitro assay and molecular modeling | Chemico-biological interactions |
| 34627044 | 2021-12-15 | Binding and activity of bisphenol analogues to human peroxisome proliferator-activated receptor β/δ | Ecotoxicology and environmental safety |
| 34186270 | 2021-11-01 | Alternatives for the worse: Molecular insights into adverse effects of bisphenol a and substitutes during human adipocyte differentiation | Environment international |
| 34328988 | 2021-11-01 | Structural basis for molecular recognition of G protein-coupled estrogen receptor by selected bisphenols | The Science of the total environment |
| 34499926 | 2021-11-01 | Bisphenol A derivatives act as novel coactivator-binding inhibitors for estrogen receptor β | The Journal of biological chemistry |
| 33940105 | 2021-07-01 | Bisphenol B stimulates Leydig cell proliferation but inhibits maturation in late pubertal rats | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
| 32387340 | 2020-07-15 | Bisphenolic compounds alter gene expression in MCF-7 cells through interaction with estrogen receptor α | Toxicology and applied pharmacology |
| 31820560 | 2020-05-01 | Bisphenols B, E, F, and S and 4-cumylphenol induce lipid accumulation in mouse adipocytes similarly to bisphenol A | Environmental toxicology |
| 31424294 | 2020-01-01 | Exposure of BPA and its alternatives like BPB, BPF, and BPS impair subsequent reproductive potentials in adult female Sprague Dawley rats | Toxicology mechanisms and methods |
