6,10,14-trimethylpentadeca-5,9,13-trien-2-one

• ChemBase ID: 110486
• Molecular Formular: C18H30O
• Molecular Mass: 262.4302
• Monoisotopic Mass: 262.22966558
• SMILES: CC(=O)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C
• InChI: InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3
• InChIKey: LTUMRKDLVGQMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10,14-trimethylpentadeca-5,9,13-trien-2-one; (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
• IUPAC Traditional name: 6,10,14-trimethylpentadeca-5,9,13-trien-2-one; (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
• Synonyms: 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one; Farnesylacetone; Farnesylacetone, mixture of isomers; FARNESYL ACETONE; (5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one; 6,10,14-三甲基十五碳-5,9,13-三烯-2-酮; 金合欢基丙酮; 金合欢基丙酮,异构体混合物

Database IDs

• CAS Number: 1117-52-8; 762-29-8
• EC Number: 212-097-9
• MDL Number: MFCD00036517
• Beilstein Number: 1781239
• PubChem SID: 24869920; 162095812
• PubChem CID: 1711945

CALCULATED PROPERTIES

• Acid pKa: 19.598763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3413897
• LogD (pH = 7.4): 5.3413897
• Log P: 5.3413897
• Molar Refractivity: 87.6285 cm^3
• Polarizability: 33.30515 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.88 g/mL at 20 °C(lit.); 0.880
• Refractive Index: 1.4810; n20/D 1.481

Safety Information

• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); 95+%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C18H30O

DETAILS

MP Biomedicals - 05215219

MP Biomedicals Rare Chemical collection