2,2,4,4-tetramethylcyclobutane-1,3-diol

• ChemBase ID: 125192
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OC1C(C)(C)C(O)C1(C)C
• Canonical SMILES: OC1C(C)(C)C(C1(C)C)O
• InChI: InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
• InChIKey: FQXGHZNSUOHCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylcyclobutane-1,3-diol
• IUPAC Traditional name: 2,2,4,4-tetramethylcyclobutane-1,3-diol
• Synonyms: 1,1,3,3-tetramethyl-2,4-cyclobutanediol; 2,2,4,4-Tetramethyl-1,3-cyclobutanediol; 2,2,4,4-Tetramethyl-1,3-cyclobutanediol, mixture of isomers; 2,2,4,4-四甲基-1,3-环丁二醇，异构体混合物

Database IDs

• CAS Number: 3010-96-6
• EC Number: 221-140-0
• MDL Number: MFCD00001329
• PubChem SID: 24847538; 162219542
• PubChem CID: 76382
• Chemspider ID: 68858
• Wikipedia Title: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol

CALCULATED PROPERTIES

• Acid pKa: 13.967422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8025999
• LogD (pH = 7.4): 0.8025998
• Log P: 0.8025999
• Molar Refractivity: 39.1744 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline white solid (powder)
• Melting Point: 126 - 134°C; 126-129 °C(lit.)
• Boiling Point: 210 - 215°C; 210-215 °C(lit.)
• Flash Point: 125.6 °F; 51°C (123.8°F); 52 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 7/9-16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: (CH3)4C4H2(OH)2

DETAILS

Sigma Aldrich - 131946

Packaging
10 g in glass bottle