1-hydroxypropan-2-one

• ChemBase ID: 78183
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: OCC(=O)C
• Canonical SMILES: CC(=O)CO
• InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
• InChIKey: XLSMFKSTNGKWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxypropan-2-one
• IUPAC Traditional name: acetone alcohol
• Synonyms: 1-Hydroxy-2-propanone; Hydroxyacetone; 1-hydroxypropan-2-one; 1-Hydroxypropan-2-one; Acetol; Hydroxyacetone; ACETOL, 50% SOLN; 丙酮醇; 羟基丙酮

Database IDs

• CAS Number: 116-09-6
• EC Number: 204-124-8
• MDL Number: MFCD00004669
• Beilstein Number: 605368
• Merck Index: 1465
• PubChem SID: 24848238; 162042996
• PubChem CID: 8299
• FEMA ID: 4462
• Color Index Number: 11101

CALCULATED PROPERTIES

• Acid pKa: 13.882495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71096826
• LogD (pH = 7.4): -0.7109684
• Log P: -0.71096826
• Molar Refractivity: 17.897 cm^3
• Polarizability: 6.998996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17 °C(lit.); -17°C; -17°C
• Boiling Point: 145-146 °C(lit.); 145-146°C; 145-146°C
• Flash Point: 132.8 °F; 56 °C; 56°C; 56°C(132°F)
• Density: 1.080; 1.082; 1.082 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.425(lit.)

Safety Information

• Storage Warning: Flammable/Hygroscopic/Air Sensitive/Keep Cold/Store under Argon; Hygroscopic
• RTECS: UC2800000
• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥95%; 90%; 95%
• Grade: FG; Kosher; technical grade
• Contains: ≤500 ppm sodium carbonate as stabilizer
• Linear Formula: CH3COCH2OH

DETAILS

MP Biomedicals - 05215399

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138185

Frequently Asked Questions
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Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Acetol esters, formed by DCC coupling, have been employed as a means of carboxyl protection, stable to acid and hydrogenolysis, in peptide synthesis. They can be cleaved with TBAF in THF: Tetrahedron Lett., 33, 3193 (1992).