6,10-dimethylundeca-3,5,9-trien-2-one

• ChemBase ID: 109206
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: CC(=O)/C=C/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C(=C\C=C\C(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3
• InChIKey: JXJIQCXXJGRKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dimethylundeca-3,5,9-trien-2-one
• IUPAC Traditional name: 6,10-dimethylundeca-3,5,9-trien-2-one
• Synonyms: 6,10-DIMETHYL-3,5, 9-UNDECATRIEN-2-ONE; ψ-Ionone; 6,10-Dimethyl-3,5,9-undecatrien-2-one; Pseudoionone; ψ-紫罗兰酮; 6,10-二甲基-3,5,9-十一三烯-2-酮; 假紫罗兰酮

Database IDs

• CAS Number: 141-10-6; 38237-36-4
• EC Number: 205-457-1
• MDL Number: MFCD00015038
• Beilstein Number: 1722925
• PubChem SID: 24887978; 162094791
• PubChem CID: 1757003

CALCULATED PROPERTIES

• Acid pKa: 19.728086
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.679499
• LogD (pH = 7.4): 3.679499
• Log P: 3.679499
• Molar Refractivity: 64.9192 cm^3
• Polarizability: 24.070398 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116 °C/2 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.90 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.53

Safety Information

• RTECS: YQ2833700
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H20O

DETAILS

Sigma Aldrich - 82536

Packaging
100 mL in glass bottle