1,6,6,7,8,8-hexamethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran

• ChemBase ID: 150320
• Molecular Formular: C18H26O
• Molecular Mass: 258.39844
• Monoisotopic Mass: 258.19836545
• SMILES: CC1c2cc3c(cc2CCO1)C(C(C3(C)C)C)(C)C
• Canonical SMILES: CC1OCCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C
• InChI: InChI=1S/C18H26O/c1-11-14-10-16-15(9-13(14)7-8-19-11)17(3,4)12(2)18(16,5)6/h9-12H,7-8H2,1-6H3
• InChIKey: YWMTVUUYOAIDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,6,7,8,8-hexamethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran
• IUPAC Traditional name: 1,6,6,7,8,8-hexamethyl-1H,3H,4H,7H-indeno[5,6-c]pyran
• Synonyms: 1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran solution; 1,3,4,6,7,8-六氢-4,6,6,7,8,8-六甲基环戊并[g]-2-苯并吡喃 溶液

Database IDs

• CAS Number: 1222-05-5
• MDL Number: MFCD00217003
• PubChem SID: 162244481; 24902087
• PubChem CID: 53393473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.774323
• LogD (pH = 7.4): 4.774323
• Log P: 4.774323
• Molar Refractivity: 80.8307 cm^3
• Polarizability: 31.450449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 304 °C(lit.)
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5215(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: 50% in diethyl phthalate
• Empirical Formula (Hill Notation): C18H26O

DETAILS

Sigma Aldrich - W520608

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum