6-methylheptane-2,4-dione

• ChemBase ID: 76255
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O=C(CC(=O)CC(C)C)C
• Canonical SMILES: CC(CC(=O)CC(=O)C)C
• InChI: InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
• InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptane-2,4-dione
• IUPAC Traditional name: 6-methylheptane-2,4-dione
• Synonyms: Isovalerylacetone; NSC 42238; NSC 42240; NSC 46469; NSC 94; 6-Methyl-2,4-heptanedione; 6-Methylheptane-2,4-dione; 6-METHYL-2,4-HEPTANEDIONE; ISOVALERYLACETONE; 6-Methylheptane-2,4-dione; 6-甲基-2,4-庚二酮; 6-甲基庚烷-2,4-二酮

Database IDs

• CAS Number: 3002-23-1
• EC Number: 221-093-6
• MDL Number: MFCD00008939
• Beilstein Number: 1751122
• PubChem SID: 162041162; 24896837
• PubChem CID: 76354

CALCULATED PROPERTIES

• Acid pKa: 7.7387056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7577597
• LogD (pH = 7.4): 1.5964954
• Log P: 1.7602574
• Molar Refractivity: 39.8665 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Boiling Point: 183°C; 73°C/18mm; 78- 79 °C @ 20 mm
• Flash Point: 138.2 °F; 58°C; 58.9°C; 58°C(136°F); 59 °C
• Density: 0.919; 0.92 g/ml; 0.92 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 36/37/38; R:10-34
• Safety Statements: 26-36; 26-37; S:16-29-45-36/37/39-27/28
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; 98+%

DETAILS

MP Biomedicals - 02155565

Yellow liquid 1 ml = approx. 0.92 g

MP Biomedicals - 05215119

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M3394

包装
25 g in glass bottle
Application
Reactant involved in:
• Cyclocondensation and deacetylation of dibromo(phenylsulfonyl)propene derivatives for synthesis of disubstituted furans1
• Synthesis of dual activity effectors of angiotensin II type 1 receptors and peroxisome proliferator-activated receptor-γ 2
• Addition reactions with 1-alkynes3
• Knoevenagel condensation4
• Oxidative free radical reactions with 2-amino-1,4-benzoquinones5
• Mild oxidative cleavage for synthesis of carboxylic acids6

REFERENCES

• Chelating ligand.