pentan-2-one

• ChemBase ID: 125288
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: O=C(C)CCC
• Canonical SMILES: CCCC(=O)C
• InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
• InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-2-one
• IUPAC Traditional name: 2-pentanone
• Synonyms: methyl propyl ketone; 2-pentanone; 2-Pentanone; Methyl n-propyl ketone; 2-Pentanone; 甲基丙基酮; 2-戊酮

Database IDs

• CAS Number: 107-87-9
• EC Number: 203-528-1
• MDL Number: MFCD00009400
• Beilstein Number: 506058
• Merck Index: 146114
• PubChem SID: 162219638; 24869941; 24870702; 24901343; 24885866
• PubChem CID: 7895
• CHEBI ID: 16472
• CHEMBL: 45345
• Chemspider ID: 7607
• FEMA ID: 2842
• KEGG ID: C01949
• Unique Ingredient Identifier: I97392I10V
• Wikipedia Title: 2-Pentanone
• Council of Europe Number: 754
• Flavis Number: 7.054

CALCULATED PROPERTIES

• Acid pKa: 19.646713
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2513844
• LogD (pH = 7.4): 1.2513844
• Log P: 1.2513844
• Molar Refractivity: 25.4227 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

• Apperance: Colorless liquid
• Melting Point: -78 °C(lit.); -78°C; -78°C
• Boiling Point: 100-101°C; 101 - 105 °C; 101-105 °C(lit.)
• Flash Point: 12 °C; 44.6 °F; 45 °F; 53.6 °F; 7 °C; 7°C(44°F)
• Auto Ignition Point: 941 °F
• Density: 0.809 g/ml; 0.809 g/mL at 25 °C(lit.); 0.813
• Refractive Index: 1.3905; n20/D 1.39(lit.); n20/D 1.390
• Vapor Pressure: 27 mmHg ( 20 °C)
• Absorption Wavelength: λ: 330 nm Amax: 1.00; λ: 340 nm Amax: 0.10; λ: 350 nm Amax: 0.01; λ: 370-400 nm Amax: 0.005
• Organoleptic: alcohol; apple; banana; cheese; chocolate; musty; ethereal; fruity; pineapple; potato; strawberry; sweet; wine-like; fishy

Safety Information

• RTECS: CY1400000; SA7875000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1249; UN1249
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-36/37; 11-22-36/37/38
• Safety Statements: 16-26; 26-36; 9-16-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• Explode Limits: 8.2 %
• GHS Hazard statements: H225-H301-H319-H335; H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-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 1249 3/PG 2
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥90%; ≥90% (GC); ≥98%; ≥99%; ≥99.0% (GC); ≥99.5%; ≥99.8% (GC); 90%; 97%; 99.5%; 99+%
• Grade: analytical standard, for environmental analysis; CHROMASOLV®; for HPLC; NI; puriss. p.a.; purum; reagent grade; ReagentPlus®; spectrophotometric grade; technical; ultrapure grade
• Evaporation Residue: <0.0003%; <0.0005%
• Impurities: <0.050% water; <2.0% 4-methyl-2-pentanone; ≤10% 4-methyl-2-pentanone
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: redistillation
• λ: H2O reference
• Linear Formula: CH3COCH2CH2CH3

DETAILS

Sigma Aldrich - W284203

Biochem/physiol Actions
Taste at 20 ppm
Other Notes
Natural occurrence: Apple, banana, blue cheese, butter, cheddar cheese, cocoa, cofee, fish, rum, strawberry, Virginia tobacco, whiskey.
Packaging
1 kg in poly bottle
4, 8 kg in steel drum
1 sample in glass bottle
100 g in poly bottle
20 kg in comp drum

Sigma Aldrich - 245151

Other Notes
remainder 4-methyl-2-pentanone

Sigma Aldrich - 537772

Packaging
1 L in glass bottle

Sigma Aldrich - 471194

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

Sigma Aldrich - 537748

Packaging
1, 4 L in glass bottle

Sigma Aldrich - 448516

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC