2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase ID: 148269
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: Cc1c(c2c(c(c1O)C)CCC(O2)(C)C)C
• Canonical SMILES: Cc1c2OC(C)(C)CCc2c(c(c1C)O)C
• InChI: InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
• InChIKey: SEBPXHSZHLFWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: 2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: 2,2,5,7,8-Pentamethyl-6-chromanol; 3,4-二氢-2,2,5,7,8-五甲基-2H-1-苯并吡喃-6-酚

Database IDs

• CAS Number: 950-99-2
• MDL Number: MFCD00210347
• PubChem SID: 24866935; 162242445
• PubChem CID: 99479

CALCULATED PROPERTIES

• Acid pKa: 10.803118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.23388
• LogD (pH = 7.4): 4.2337112
• Log P: 4.2338824
• Molar Refractivity: 66.5933 cm^3
• Polarizability: 25.304768 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C14H20O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 430676

Packaging
25 g in poly bottle
5 g in glass bottle