hexane-2,3-dione

• ChemBase ID: 150370
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CCCC(=O)C(=O)C
• Canonical SMILES: CCCC(=O)C(=O)C
• InChI: InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
• InChIKey: MWVFCEVNXHTDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-2,3-dione
• IUPAC Traditional name: 2,3-hexanedione
• Synonyms: Acetyl butyryl; 2,3-Hexanedione; 乙酰丁酰; 2,3-己二酮

Database IDs

• CAS Number: 3848-24-6
• EC Number: 223-350-8
• MDL Number: MFCD00009398
• Beilstein Number: 1699896
• PubChem SID: 162244531; 24848635; 24901146
• PubChem CID: 19707
• FEMA ID: 2558
• Council of Europe Number: 152
• Flavis Number: 7.018

CALCULATED PROPERTIES

• Acid pKa: 16.232897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.540604
• LogD (pH = 7.4): 1.540604
• Log P: 1.540604
• Molar Refractivity: 30.7687 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: -30°C
• Boiling Point: 127-128°C; 128 °C(lit.)
• Flash Point: 28 °C; 28°C(82°F); 82.4 °F
• Density: 0.934 g/mL at 25 °C(lit.); 0.937
• Refractive Index: 1.4120; n20/D 1.412(lit.)
• Vapor Pressure: 10 mmHg ( 20 °C)
• Vapor Density: 3.9 (vs air)
• Organoleptic: butter; creamy; oily; sweet

Safety Information

• RTECS: MO3140000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37/39; 26-37
• 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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥93%; 90%; 94%
• Grade: FG; Halal; Kosher; NI; technical grade
• Linear Formula: CH3CH2CH2COCOCH3

DETAILS

Sigma Aldrich - W255807

Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 144169

Packaging
25, 100 g in glass bottle