4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

• ChemBase ID: 152373
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
• Canonical SMILES: CC(=O)/C=C/C1C(=CCC(C1(C)C)C)C
• InChI: InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3
• InChIKey: JZQOJFLIJNRDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
• Synonyms: Irone; 鸢尾酮

Database IDs

• CAS Number: 79-69-6
• EC Number: 201-219-6
• MDL Number: MFCD00042628
• Beilstein Number: 1343498
• PubChem SID: 24881075; 162246518
• PubChem CID: 5371002

CALCULATED PROPERTIES

• Acid pKa: 19.830479
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6063006
• LogD (pH = 7.4): 3.6063006
• Log P: 3.6063006
• Molar Refractivity: 66.6373 cm^3
• Polarizability: 25.408705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.934 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.492

Safety Information

• RTECS: EN0335000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C14H22O

DETAILS

Sigma Aldrich - 58220

Packaging
5 mL in glass bottle