2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 137314
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: Cc1cc(c2c(c1C)OC(CC2)(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1C)OC(CC2)(C)C
• InChI: InChI=1S/C14H20O/c1-9-8-10(2)12-6-7-14(4,5)15-13(12)11(9)3/h8H,6-7H2,1-5H3
• InChIKey: XFZYPCNLVHSQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran
• Synonyms: 3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran; 2,2,5,7,8-Pentamethylchroman; 3,4-二氢-2,2,5,7,8-五甲基-2H-1-苯并吡喃; 2,2,5,7,8-五甲基色满

Database IDs

• CAS Number: 55646-01-0
• MDL Number: MFCD00192381
• PubChem SID: 162231578; 24865191
• PubChem CID: 1797807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5374475
• LogD (pH = 7.4): 4.5374475
• Log P: 4.5374475
• Molar Refractivity: 64.6124 cm^3
• Polarizability: 24.722662 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H20O
• Classification: Derivatives & analogs of Natural Compounds