diethoxymethyl acetate

• ChemBase ID: 58397
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: C(OC(=O)C)(OCC)OCC
• Canonical SMILES: CCOC(OC(=O)C)OCC
• InChI: InChI=1S/C7H14O4/c1-4-9-7(10-5-2)11-6(3)8/h7H,4-5H2,1-3H3
• InChIKey: IRUNKQSGDBYUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethoxymethyl acetate
• IUPAC Traditional name: diethoxymethyl acetate
• Synonyms: Diethoxymethyl acetate; Diethoxymethyl acetate; 乙酸二乙氧基甲酯

Database IDs

• CAS Number: 14036-06-7
• EC Number: 237-873-4
• MDL Number: MFCD00009229
• Beilstein Number: 1209886
• PubChem SID: 162063160; 24849971
• PubChem CID: 84166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2550564
• LogD (pH = 7.4): 1.2550564
• Log P: 1.2550564
• Molar Refractivity: 39.2359 cm^3
• Polarizability: 15.850831 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 27 °C; 80.6 °F
• Density: 0.993 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.399(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 96%
• Linear Formula: CH3COOCH(OCH2CH3)2

DETAILS

Sigma Aldrich - 162140

Packaging
25, 100 g in glass bottle