2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL CAS#: 3010-96-6; ChemWhat Code: 356772

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL
IUPAC Name2,2,4,4-tetramethylcyclobutane-1,3-diol
Molecular Structure2244-TETRAMETHYL-13-CYCLOBUTANEDIOL-CAS-3010-96-6
CAS Registry Number 3010-96-6
EINECS Number221-140-0
MDL NumberMFCD00001329
Synonyms2,2,4,4-Tetramethyl-1,3-cyclobutanediol
3010-96-6
2,2,4,4-tetramethylcyclobutane-1,3-diol
1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-
Tetramethyl-1,3-cyclobutanediol
EINECS 221-140-0
NSC 46473
DTXSID9044908
UNII-9T56625HW3
AI3-26279
DTXCID7024908
FQXGHZNSUOHCLO-UHFFFAOYSA-
EC 221-140-0
NSC-46473
9T56625HW3
2,2,4,4-Tetramethyl-1,3-cyclobutanediol,c&t
221-140-0
812-914-4
fqxghznsuohclo-uhfffaoysa-n
inchi=1/c8h16o2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10h,1-4h3
2694-23-7
1,1,3,3-Tetramethylcyclobutanediol
cis-2,2,4,4-Tetramethyl-1,3-cyclobutanediol
3039-96-1
2,2,4,4-Tetramethylcyclobutane-1,3-diol, trans
2.2.4.4-Tetramethyl-1-3-cyclo-butanediol
trans-2,2,4,4-Tetramethyl-1,3-cyclobutanediol
V7WK40I307
2,2,4,4-Tetramethyl-1,3-cyclobutanediol, cis-
2,2,4,4-Tetramethylcyclobutane-1,3-diol, cis-
2,2,4,4-Tetramethyl-1,3-cyclobutanediol, trans-
1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, cis-
NSC-92373
1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, trans-
V3G697089H
2,4-dihydroxy-1,1,3,3-tetramethylcyclobutane
2,2,4,4-Tetramethylcyclobutane-1,3-diol, cis
trans-2,2,4,4-tetramethylcyclobutane-1,3-diol
(1R,3r)-2,2,4,4-tetramethylcyclobutane-1,3-diol
UNII-V7WK40I307
UNII-V3G697089H
NSC46473
starbld0034661
NCIOpen2_001301
SCHEMBL45446
SCHEMBL268408
SCHEMBL270140
SCHEMBL5598585
CHEMBL3186932
1,3,3-Tetramethylcyclobutanediol
FQXGHZNSUOHCLO-OLQVQODUSA-N
DTXSID301263004
DAA01096
NSC92373
Tox21_301614
MFCD00001329
NSC 92373
1, 2,2,4,4-tetramethyl-, cis-
AKOS015842160
AT13091
AT23587
2,4,4-Tetramethyl-1,3-cyclobutanediol
NCGC00256202-01
AS-10568
2,2,4,4-tetramethycyclobutane-1,3-diol
CAS-3010-96-6
cis-2,4,4-Tetramethyl-1,3-cyclobutanediol
CS-0153881
NS00006132
T0145
cis-2,2,4,4-tetramethylcyclobutane-1,3-diol
EN300-343680
EN300-718454
Q3214022
Q27291490
Methyl (4-hydroxy-5-methoxy-2-[2-(methylamino)ethyl]phenyl)acetate
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
InChI KeyFQXGHZNSUOHCLO-UHFFFAOYSA-N
Canonical SMILESCC1(C(C(C1O)(C)C)O)C
Patent Information
Patent IDTitlePublication Date
WO2019/11046METHOD FOR PREPARING ETHERS OF CYCLOALIPHATIC OR ARALIPHATIC DIOLS2019
US2017/334815CATALYST AND METHOD FOR HYDROGENATION OF 1,3-CYCLOBUTANEDIKETONE COMPOUND2017
WO2012/170264BISPHENOL COMPOUNDS AND METHODS OF MAKING2012
US2002/141952PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR2002

Physical Data

AppearanceWhite crystalline powder
Melting Point, °C
128 – 150
130 – 133

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C
Chemical shifts, Spectrum1H
Chemical shifts1Hchloroform-d1
Chemical shifts1Hdimethylsulfoxide-d620
Chemical shifts13Cdimethylsulfoxide-d620

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,2,4,4-Tetramethyl-1,3-cyclobutanediol CAS 3010-96-6
Route of Synthesis (ROS) of 2,2,4,4-Tetramethyl-1,3-cyclobutanediol CAS 3010-96-6
ConditionsYield
With platinum on carbon; hydrogen In ethanol at 22℃; under 4500.45 Torr; for 2h; Autoclave;

Experimental Procedure
Add 320 ml of ethanol to the dry autoclave, and then add 39.25 g of TMCB (0.28 mol),Add 10g of platinum on carbon and start to feed hydrogen to keep the internal pressure of the reactor at 0.6 MPa.The internal temperature is 22°C, and the reaction is two hours. After the reaction is over, the reaction solution is poured into a 500 ml beaker,After filtering off the platinum charcoal (recyclable for use), the mother liquor is rotated in a water bath at 40°C to remove the solvent.Add 80 ml petroleum ether to disperse, collect the solid product after filtration,Obtained 37.5 g (0.26 mol, dry weight of 36 g) CBDO product, white in appearance, 99.2% content, and 91.7% reaction yield.		91.7%
With lithium aluminium tetrahydride
With hydrogen at 180℃; under 30003 Torr; Reagent/catalyst;

Experimental Procedure
2, 2,4,4-tetramethyl-1,3-cyclobutanedione was hydrogenated using a known fixed bed hydrotreating apparatus,Preparation 2, 2,4,4-tetramethyl-1,3-cyclobutanediol, catalyst selection Example 3. Catalyst, catalyst loading: 3 ml, reaction pressure: 4. OmPa, reaction temperature: 180 ° C, raw material: 8.8 g 2, 2,4,4-tetramethyl-1,3-cyclobutanedione / 100 ml 1,4-cyclohexanedicarboxylic acid dimethyl ester, feed rate: 9 Ml / hour, Η2: 1.4 liters / min, the results are listed in Table 1.

Safety and Hazards

Pictogram(s)flameexclamation-mark
SignalDanger
GHS Hazard StatementsH228 (25.9%): Flammable solid [Danger Flammable solids]
H302 (73.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (26.6%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (26.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (25.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationPreserve in a well-closed container and keep in cool, dry place
StoragePreserve in a well-closed container and keep in cool, dry place
Druglikeness
Lipinski rules component
Molecular Weight144.214
logP0.756
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)40.46
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
2,2,4,4-Tetramethyl-1,3-cyclobutanediol (CBDO) is a symmetrical, rigid diol monomer widely used in high-performance copolyesters (e.g., PETG, PCTG), thermoplastic polyurethanes (TPU), optical materials, and advanced coatings and adhesives. As a BPA-free alternative, CBDO imparts excellent transparency, heat resistance, dimensional stability, and optical clarity, making it suitable for applications in packaging, healthcare, electronics, and aerospace.

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