heptane-3,5-dione

• ChemBase ID: 147080
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC(=O)CC(=O)CC
• Canonical SMILES: CCC(=O)CC(=O)CC
• InChI: InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3
• InChIKey: DGCTVLNZTFDPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-3,5-dione
• IUPAC Traditional name: 3,5-heptadione
• Synonyms: 3,5-Heptanedione; Heptane-3,5-dione; 3,5-庚烷二酮; 3,5-二庚酮

Database IDs

• CAS Number: 7424-54-6
• EC Number: 231-054-5
• MDL Number: MFCD00015186
• Beilstein Number: 635979
• PubChem SID: 162241271; 24856926
• PubChem CID: 81923

CALCULATED PROPERTIES

• Acid pKa: 8.33075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7285651
• LogD (pH = 7.4): 1.6810741
• Log P: 1.7292055
• Molar Refractivity: 35.3438 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-177 °C/754 mmHg(lit.); 175-177°C
• Flash Point: 134.6 °F; 57 °C; 57°C(134°F)
• Density: 0.8; 0.946 g/mL at 25 °C(lit.)
• Refractive Index: 1.4555; n20/D 1.456(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: H3CCH2COCH2COCH2CH3

DETAILS

Sigma Aldrich - 280070

Application
Enantioselective conjugate addition of 1,3-dicarbonyls to nitroolefins via nickel (II)-diamine catalysis.1
Packaging
5, 25 g in glass bottle