1,1-dimethoxypropan-2-one

• ChemBase ID: 88139
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O=C(C(OC)OC)C
• Canonical SMILES: COC(C(=O)C)OC
• InChI: InChI=1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3
• InChIKey: ULVSHNOGEVXRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxypropan-2-one
• IUPAC Traditional name: 1,1-dimethoxypropan-2-one
• Synonyms: METHYLGLYOXALDIMETHYLACETAL; 1,1-dimethoxypropan-2-one; 1,1-Dimethoxyacetone; Pyruvaldehyde-1-dimethyl acetal; Pyruvic aldehyde dimethyl acetal; Methylglyoxal 1,1-dimethyl acetal; 1,1-Dimethoxypropan-2-one; Methylglyoxal dimethyl acetal; Pyruvaldehyde dimethyl acetal; 1,1-Dimethoxyacetone; METHYLGLYOXAL DIMETHYLACETAL; 1,1-二甲氧基丙酮; 丙酮醛二甲基乙缩醛; 丙酮醛二甲缩醛; 丙酮醛缩二甲醇

Database IDs

• CAS Number: 6342-56-9
• EC Number: 228-735-4
• MDL Number: MFCD00008758
• Beilstein Number: 1560557
• PubChem SID: 162075171; 24850288; 24885075
• PubChem CID: 80650

CALCULATED PROPERTIES

• Acid pKa: 16.845562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28654507
• LogD (pH = 7.4): 0.28654507
• Log P: 0.28654507
• Molar Refractivity: 28.5978 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -57°C
• Boiling Point: 133-135°C; 143-147 °C(lit.)
• Flash Point: 26 °C; 34°C; 78.8 °F
• Density: 0.976 g/mL at 25 °C(lit.); 0.998
• Refractive Index: 1.3980; n20/D 1.398(lit.); n20/D 1.399

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: 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

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3COCH(OCH3)2

DETAILS

MP Biomedicals - 02155559

(1,1-Dimethoxyacetone)

MP Biomedicals - 05223048

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 170216

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 67035

Caution
may discolor to yellow on storage