ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

• ChemBase ID: 134517
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCOC(=O)CC1(OCC(O1)C)C
• Canonical SMILES: CCOC(=O)CC1(C)OCC(O1)C
• InChI: InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
• InChIKey: GSIXJEIRJVOUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
• Synonyms: 2,4-Dimethyl-1,3-dioxolane-2-acetic acid ethyl ester; Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate; Ethyl acetoacetate propylene glycol ketal; Ethyl dimethyl dioxolane acetate; 乙酰乙酸乙酯并二醇缩酮; 2,4-二甲基-1,3-二噁烷-2-乙酸乙酯

Database IDs

• CAS Number: 6290-17-1
• EC Number: 228-536-2
• MDL Number: MFCD00151819
• Beilstein Number: 138927
• PubChem SID: 162228793; 24902105
• PubChem CID: 95392
• FEMA ID: 4294
• Flavis Number: 6.087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1142628
• LogD (pH = 7.4): 1.1142628
• Log P: 1.1142628
• Molar Refractivity: 46.5669 cm^3
• Polarizability: 18.791063 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/10mm
• Flash Point: 195.8 °F; 65°C(149°F); 91 °C
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.428(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%; 97%
• Empirical Formula (Hill Notation): C9H16O4

DETAILS

Sigma Aldrich - W429400

Packaging
1 kg in glass bottle
1 sample in glass bottle