5,5-dimethylhexane-2,4-dione

• ChemBase ID: 142422
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(=O)CC(=O)C(C)(C)C
• Canonical SMILES: CC(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3
• InChIKey: LCLCVVVHIPPHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylhexane-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-2,4-hexanedione
• Synonyms: 2,2-Dimethylhexane-3,5-dione; 5,5-Dimethylhexane-2,4-dione; 2,2-Dimethyl-3,5-hexanedione; 5,5-dimethyl-2,4-hexanedione; 5,5-二甲己烷-2,4-二酮

Database IDs

• CAS Number: 7307-04-2
• EC Number: 230-760-0
• MDL Number: MFCD00142767
• Beilstein Number: 969813
• PubChem SID: 162236652
• PubChem CID: 81741

CALCULATED PROPERTIES

• Acid pKa: 8.33655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1270382
• LogD (pH = 7.4): 2.0801435
• Log P: 2.1276703
• Molar Refractivity: 39.7924 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/10mm
• Flash Point: 123.8 °F; 51 °C; 57°C(134°F)
• Density: 0.912 g/mL at 25 °C
• Refractive Index: 1.4600; n20/D 1.460

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H302-H319
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%; 99%
• Linear Formula: (CH3)3CC(O)CH2C(O)CH3

DETAILS

Sigma Aldrich - 697958

Packaging
1 g in glass bottle