1,2,3,6,7,8-hexahydropyrene

• ChemBase ID: 85763
• Molecular Formular: C16H16
• Molecular Mass: 208.29824
• Monoisotopic Mass: 208.12520051
• SMILES: c1c2c3c4c(c1)CCCc4ccc3CCC2
• Canonical SMILES: C1Cc2ccc3c4c2c(C1)ccc4CCC3
• InChI: InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
• InChIKey: MBAIEZXRGAOPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,6,7,8-hexahydropyrene
• IUPAC Traditional name: 1,2,3,6,7,8-hexahydropyrene
• Synonyms: 1,2,3,6,7,8-Hexahydropyrene; 1,2,3,6,7,8-hexahydropyrene; 1,2,3,6,7,8-六氢芘

Database IDs

• CAS Number: 1732-13-4
• EC Number: 217-061-6
• MDL Number: MFCD00010584
• Beilstein Number: 2048996
• PubChem SID: 162072879; 24895859
• PubChem CID: 74417

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9780936
• LogD (pH = 7.4): 4.9780936
• Log P: 4.9780936
• Molar Refractivity: 68.2706 cm^3
• Polarizability: 27.270464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C; 130-134 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C16H16

DETAILS

Sigma Aldrich - H9605

Packaging
1 g in glass bottle
Application
Important intermediate for the synthesis of polycyclic hydrocarbons.1