2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

• ChemBase ID: 149535
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CC(C)(c1ccc(cc1)C(C)(C)O)O
• Canonical SMILES: CC(c1ccc(cc1)C(O)(C)C)(O)C
• InChI: InChI=1S/C12H18O2/c1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h5-8,13-14H,1-4H3
• InChIKey: LEARFTRDZQQTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
• Synonyms: α,α,α′,α′-Tetramethyl-1,4-benzenedimethanol; 1,4-Bis(2-hydroxyisopropyl)benzene; 1,4-Bis(1-methyl-1-hydroxyethyl)benzene; alpha,alpha,alpha',alpha'-Tetramethyl-1,4-benzenedimethanol; 1,4-双(1-甲基-1-羟乙基)苯; 二羟基-1,4-二异丙基苯; 1,4-双(1-甲基-1-羟乙基)苯

Database IDs

• CAS Number: 2948-46-1
• EC Number: 220-964-8
• MDL Number: MFCD00009827
• PubChem SID: 24855291; 162243700
• PubChem CID: 18062

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.286395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8328496
• LogD (pH = 7.4): 1.8328496
• Log P: 1.8328496
• Molar Refractivity: 57.8038 cm^3
• Polarizability: 22.606058 Å^3

PROPERTIES

Physical Property

• Melting Point: 142-146°C; 144-146 °C(lit.)
• Boiling Point: 167-168 °C/12 mmHg(lit.); 167-168°C/12mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H4[C(CH3)2OH]2

DETAILS

Sigma Aldrich - 255149

Packaging
5, 25 g in glass bottle