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
Canonical 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.
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.

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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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