2,2,4,4-Tetramethyl-1,3-cyclobutanediol

Product Information

Molecular Formula:
C8H16O2
Molecular Weight:
144.21
Description
2,2,4,4-Tetramethyl-1,3-cyclobutanediol (CAS# 3010-96-6) is a useful research chemical.
Synonyms
Tetramethyl-1,3-cyclobutanediol; 1,1,3,3-Tetramethylcyclobutanediol; cis-2,2,4,4-Tetramethyl-1,3-cyclobutanediol
IUPAC Name
2,2,4,4-tetramethylcyclobutane-1,3-diol
Canonical SMILES
CC1(C(C(C1O)(C)C)O)C
InChI
InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
InChI Key
FQXGHZNSUOHCLO-UHFFFAOYSA-N
Boiling Point
210-215 ℃
Melting Point
123-125 ℃
Flash Point
125 °F
Purity
≥ 98.0 %
Density
1.017 g/cm3
Solubility
Slightly soluble in DMSO, Methanol
Appearance
White to off-white solid
Storage
2-8 ℃
Refractive Index
1.5100 (estimate)
LogP
0.77420

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P210, P240, P241, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
1.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
144.115029749 g/mol
Monoisotopic Mass
144.115029749 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
115
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

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Literatures

PMID Publication Date Title Journal
22343188 2012-06-01 Lack of androgenicity and estrogenicity of the three monomers used in Eastman's Tritan™ copolyesters Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
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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