2,6-dimethylhepta-2,5-dien-4-one

• ChemBase ID: 68805
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC(=CC(=O)C=C(C)C)C
• Canonical SMILES: O=C(C=C(C)C)C=C(C)C
• InChI: InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
• InChIKey: MTZWHHIREPJPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylhepta-2,5-dien-4-one
• IUPAC Traditional name: foron
• Synonyms: sym-Diisopropylideneacetone; 2,6-Dimethyl-2,5-heptadien-4-one; Phorone; Diisopropylidene acetone; Phorone; 2,6-dimethylhepta-2,5-dien-4-one; 2,6-Dimethyl-2,5-heptadien-4-one; 佛尔酮; 对称-二异亚丙基丙酮; 2,6-二甲基-2,5-庚二烯-4-酮

Database IDs

• CAS Number: 504-20-1
• EC Number: 207-986-3
• MDL Number: MFCD00008901
• Beilstein Number: 1699751
• PubChem SID: 24887448; 162034535; 24848939
• PubChem CID: 10438
• Wikipedia Title: Phorone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8788583
• LogD (pH = 7.4): 2.8788583
• Log P: 2.8788583
• Molar Refractivity: 45.4012 cm^3
• Polarizability: 16.916483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26 °C(lit.); 28 °C
• Boiling Point: 198-199 °C(lit.); 198–199 °C
• Flash Point: 174.2 °F; 79 °C
• Density: 0.885 g/cm^3; 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497; n20/D 1.497(lit.)
• Vapor Pressure: 0.38 mmHg ( 20 °C); 1 mmHg ( 42 °C)
• Vapor Density: 4.8 (vs air)
• Hydrophobicity(logP): 2.958

Safety Information

• Storage Warning: IRRITANT
• RTECS: MI5500000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); 95%; 95+%; 98%
• Grade: technical
• Linear Formula: (CH3)2C=CHCOCH=C(CH3)2