4-methylpent-3-en-2-one

• ChemBase ID: 119940
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C(=C(C)C)C(=O)C
• Canonical SMILES: CC(=CC(=O)C)C
• InChI: InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
• InChIKey: SHOJXDKTYKFBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-3-en-2-one
• IUPAC Traditional name: mesityl oxide
• Synonyms: 4-methylpent-3-en-2-one; 4-Methyl-3-penten-2-one; 4-Methyl-3-penten-2-one; Mesityl oxide; Mesityl oxide; Isobutenyl methyl ketone; Methyl isobutenyl ketone; Isopropylidene acetone; Mesityl oxide; 4-甲基-3-戊烯-2-酮; 米基化氧; 4-甲基-3-戊烯-2-酮; 氧化异亚丙基丙酮

Database IDs

• CAS Number: 141-79-7
• EC Number: 205-502-5
• MDL Number: MFCD00008900
• Beilstein Number: 1361550
• Merck Index: 145908
• PubChem SID: 24883024; 24856998; 162102843; 24901670
• PubChem CID: 8858
• Chemspider ID: 8526
• FEMA ID: 3368
• Wikipedia Title: Mesityl_oxide
• Council of Europe Number: 11853
• Flavis Number: 7.101

CALCULATED PROPERTIES

• Acid pKa: 19.779442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4925691
• LogD (pH = 7.4): 1.4925691
• Log P: 1.4925691
• Molar Refractivity: 30.798 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Good in water; Soluble in most organic solvents
• Apperance: Straw-yellow liquid
• Melting Point: -53 °C(lit.); -53°C; -59°C
• Boiling Point: 129 °C(lit.); 129.5°C; 129-130°C
• Flash Point: 30.5555555555556°C (87°F); 30°C(86°F); 31 °C; 87.8 °F; 88 °F
• Density: 0.856; 0.858 g/cm3; 0.858 g/mL at 25 °C(lit.)
• Refractive Index: 1.442; 1.4440; n20/D 1.442(lit.); n20/D 1.45
• Organoleptic: vegetable; vanilla

Safety Information

• RTECS: SB4200000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1229; UN1229
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; R10 R20/21/22
• Safety Statements: 2-25; 25; S25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: flammable
• GHS Hazard statements: H226-H302-H312-H332; H226-H302-H331
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1229 3/PG 3

Product Information

• Purity: ≥90% (GC); 90%; 90+%, remainder 4-methyl-4-penten-2-one; 98%
• Grade: NI; technical; technical grade
• Impurities: ≤10% 4-methyl-4-penten-2-one
• Linear Formula: (CH3)2C=CHCOCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W336807

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - M7855

Other Notes
Contains varying amounts of 4-methyl-4-penten-2-one

Sigma Aldrich - 281832

Packaging
100 g in glass bottle