3,5-bis(propan-2-yl)benzene-1,2-diol

• ChemBase ID: 146190
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CC(C)c1cc(c(c(c1)O)O)C(C)C
• Canonical SMILES: CC(c1cc(O)c(c(c1)C(C)C)O)C
• InChI: InChI=1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3
• InChIKey: VMYLKGAEBQHVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(propan-2-yl)benzene-1,2-diol
• IUPAC Traditional name: 3,5-diisopropylbenzene-1,2-diol
• Synonyms: 3,5-Diisopropylpyrocatechol; 3,5-Diisopropylcatechol; 3,5-二异丙基邻苯二酚; 3,5-二异丙基儿茶酚

Database IDs

• CAS Number: 2138-49-0
• EC Number: 218-386-6
• MDL Number: MFCD00008883
• PubChem SID: 24893390; 162240389
• PubChem CID: 75058

CALCULATED PROPERTIES

• Acid pKa: 9.712017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.856107
• LogD (pH = 7.4): 3.8540347
• Log P: 3.8561335
• Molar Refractivity: 58.4014 cm^3
• Polarizability: 22.43121 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-86 °C (dec.)(lit.)
• Boiling Point: 179-181 °C/30 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: [(CH3)2CH]2C6H2-1,2-(OH)2

DETAILS

Sigma Aldrich - D125601

Packaging
1 g in glass bottle