hexadecahydropyrene

• ChemBase ID: 128879
• Molecular Formular: C16H26
• Molecular Mass: 218.37764
• Monoisotopic Mass: 218.20345083
• SMILES: C1CCC2CCC3C4C(CCC3)CCC1C24
• Canonical SMILES: C1CC2CCC3C4C2C(C1)CCC4CCC3
• InChI: InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2
• InChIKey: BYBPEZLZCGOWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecahydropyrene
• IUPAC Traditional name: perhydropyrene
• Synonyms: Perhydropyrene; Hexadecahydropyrene; 十六氢芘

Database IDs

• CAS Number: 2435-85-0
• EC Number: 219-429-1
• MDL Number: MFCD00021664
• PubChem SID: 162223182
• PubChem CID: 75524
• Chemspider ID: 68050
• Wikipedia Title: Perhydropyrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7766237
• LogD (pH = 7.4): 4.7766237
• Log P: 4.7766237
• Molar Refractivity: 67.895 cm^3
• Polarizability: 27.323326 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.962 g/mL; 0.984 g/mL at 25 °C
• Refractive Index: n20/D 1.521

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H26

DETAILS

Sigma Aldrich - 691704

Packaging
1 g in glass bottle