hexane-3,4-dione

• ChemBase ID: 146564
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CCC(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)CC
• InChI: InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
• InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-3,4-dione
• IUPAC Traditional name: 3,4-hexanedione
• Synonyms: 3,4-Hexanedione; Dipropionyl; 3,4-己二酮

Database IDs

• CAS Number: 4437-51-8
• EC Number: 224-651-7
• MDL Number: MFCD00010237
• Beilstein Number: 1700837
• PubChem SID: 24874673; 24858547; 162240758; 24901508
• PubChem CID: 62539
• FEMA ID: 3168
• Council of Europe Number: 2255
• Flavis Number: 7.077

CALCULATED PROPERTIES

• Acid pKa: 16.537663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7965711
• LogD (pH = 7.4): 1.7965711
• Log P: 1.7965711
• Molar Refractivity: 30.7946 cm^3
• Polarizability: 11.939923 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 129-131°C; 131 °C(lit.)
• Flash Point: 27 °C; 29°C(84°F); 80.6 °F
• Density: 0.939 g/mL at 25 °C(lit.); 0.941
• Refractive Index: 1.4120; n20/D 1.41(lit.); n20/D 1.411
• Organoleptic: caramel; creamy; coffee

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25
• 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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; ≥90% (GC); 95%
• Grade: Halal; Kosher; technical
• Linear Formula: CH2CH2COCOCH2CH3

DETAILS

Sigma Aldrich - 306932

Packaging
25 g in glass bottle

Sigma Aldrich - W316814

Biochem/physiol Actions
Odor at 1.0%
Taste at 5 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
4 kg in steel drum