1,2,4,5-tetrakis(propan-2-yl)benzene

• ChemBase ID: 111876
• Molecular Formular: C18H30
• Molecular Mass: 246.4308
• Monoisotopic Mass: 246.23475096
• SMILES: CC(C)c1cc(C(C)C)c(cc1C(C)C)C(C)C
• Canonical SMILES: CC(c1cc(C(C)C)c(cc1C(C)C)C(C)C)C
• InChI: InChI=1S/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3
• InChIKey: ROXLYQQDLJJEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrakis(propan-2-yl)benzene
• IUPAC Traditional name: 1,2,4,5-tetraisopropylbenzene
• Synonyms: 1,2,4,5-TETRAISOPROPYLBENZENE; 1,2,4,5-Tetraisopropylbenzene; 1,2,4,5-四异丙苯

Database IDs

• CAS Number: 27322-46-9; 635-11-0
• EC Number: 211-227-1
• MDL Number: MFCD00008886
• PubChem SID: 162097127; 24850722
• PubChem CID: 69456

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9532824
• LogD (pH = 7.4): 6.9532824
• Log P: 6.9532824
• Molar Refractivity: 82.8212 cm^3
• Polarizability: 32.222378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

Product Information

• Purity: 96%
• Linear Formula: C6H2[CH(CH3)2]4

DETAILS

MP Biomedicals - 05221502

MP Biomedicals Rare Chemical collection