pentan-3-one

• ChemBase ID: 123379
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: O=C(CC)CC
• Canonical SMILES: CCC(=O)CC
• InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
• InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-3-one
• IUPAC Traditional name: 3-pentanone
• Synonyms: pentan-3-one; diethyl ketone; diethylketone; 3-pentanone; dimethyl acetone; propione; DEe; metacetone; methacetone; 3-Pentanone; 3-Pentanone; 二乙基酮; 3-戊酮

Database IDs

• CAS Number: 96-22-0
• EC Number: 202-490-3
• MDL Number: MFCD00009320
• Beilstein Number: 635749
• Merck Index: 143121
• PubChem SID: 162217732; 24902048; 24856370; 24847790; 24861296
• PubChem CID: 7288
• CHEMBL: 45315
• Chemspider ID: 7016
• Unique Ingredient Identifier: 9SLZ98M9NK
• Wikipedia Title: 3-Pentanone
• Council of Europe Number: 2350
• Flavis Number: 7.084

CALCULATED PROPERTIES

• Acid pKa: 19.963892
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5073515
• LogD (pH = 7.4): 1.5073515
• Log P: 1.5073515
• Molar Refractivity: 25.4486 cm^3
• Polarizability: 10.010134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: water: 50 g/L (20 °C)
• Melting Point: -39°C; -39°C; -42 °C(lit.)
• Boiling Point: 100–102 °C; 101.5 °C(lit.); 102-103°C
• Flash Point: 44.6 °F; 7 °C; 7°C(45°F)
• Auto Ignition Point: 425 °C; 845 °F
• Density: 0.812; 0.813 g/mL at 25 °C(lit.); 0.814 g/mL at 20 °C; 0.815 g/cm3
• Refractive Index: 1.3920; n20/D 1.392; n20/D 1.392(lit.)
• Vapor Pressure: 20 mmHg ( 28 °C); 28.1 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)
• Absorption Wavelength: λ: 330 nm Amax: 1.00; λ: 340 nm Amax: 0.25; λ: 360 nm Amax: 0.08; λ: 380-400 nm Amax: 0.01
• Odor: Acetone-like

Safety Information

• RTECS: SA8050000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1156; UN1156
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-37-66-67
• Safety Statements: 9-16-25-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H335-H336; H225-H335-H336-H303
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P210-P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1156 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0% (GC); ≥99.5% (GC); 96%; 99%
• Grade: analytical standard, for environmental analysis; CHROMASOLV®; for HPLC; NI; puriss.; purum; ReagentPlus®
• Suitability: complies for Proton NMR spectrum
• Evaporation Residue: <0.0005%
• Impurities: <0.050% water; ≤0.2% water(coulometr.)
• Purified By: glass distillation
• λ: H2O reference
• Linear Formula: CH3CH2COCH2CH3

DETAILS

Sigma Aldrich - W510106

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 345121

Packaging
1 L in glass bottle
100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 270334

Packaging
1, 2 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 127604

Packaging
100, 500 mL in glass bottle
20 L in steel drum
4 L in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC