6-oxoheptanoic acid

• ChemBase ID: 89685
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: OC(=O)CCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCC(=O)O
• InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
• InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxoheptanoic acid
• IUPAC Traditional name: 5-aceto valeric acid
• Synonyms: 6-Oxoheptanoic acid; 5-Acetylpentanoic acid; 6-Oxoenanthic acid; 6-Oxoheptanoic acid; 5-Acetylvaleric acid; 6-Ketoheptanoic acid; 6-Oxoheptanoic acid; 5-Acetylvaleric acid; 5-乙酰戊酸; 5-乙酰基戊酸

Database IDs

• CAS Number: 3128-07-2
• EC Number: 221-512-2
• MDL Number: MFCD00051479
• Beilstein Number: 1362931
• PubChem SID: 24864809; 162076548
• PubChem CID: 98810

CALCULATED PROPERTIES

• Acid pKa: 4.5920215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13727373
• LogD (pH = 7.4): -1.9128656
• Log P: 0.8202799
• Molar Refractivity: 36.2901 cm^3
• Polarizability: 14.260973 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Melting Point: 34-36°C; 35-37 °C(lit.); 35-37°C
• Boiling Point: 138-140°C/1.5mm; 158-162 °C/9 mmHg(lit.); 158-162°C/9mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.059; 1.059 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; 1.4490

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 90%; 96%
• Grade: technical grade
• Linear Formula: CH3CO(CH2)4CO2H

DETAILS

Sigma Aldrich - 399361

Packaging
10 g in glass bottle