ethyl 2,2-dimethylpropanoate

• ChemBase ID: 104533
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCOC(=O)C(C)(C)C
• Canonical SMILES: CCOC(=O)C(C)(C)C
• InChI: InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3
• InChIKey: HHEIMYAXCOIQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: ethyl 2,2-dimethylpropanoate
• Synonyms: Ethyl pivalate; 2,2-Dimethylpropanoic acid ethyl ester; Ethyl trimethylacetate; ETHYL PIVALATE; PIVALIC ACID ETHYL ESTER; Ethyl 2,2-dimethylpropionate; Ethyl trimethylacetate; Trimethylacetic acid ethyl ester; 特戊酸乙酯; 2,2-二甲基丙酸乙酯; 特戊酸乙酯; 三甲基乙酸乙酯

Database IDs

• CAS Number: 3938-95-2
• EC Number: 223-520-1
• MDL Number: MFCD00009129
• Beilstein Number: 1747617
• Merck Index: 147511
• PubChem SID: 24887587; 24854047; 162091799
• PubChem CID: 19838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0788927
• LogD (pH = 7.4): 2.0788927
• Log P: 2.0788927
• Molar Refractivity: 35.8638 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C
• Boiling Point: 116-118°C; 118 °C(lit.)
• Flash Point: 15 °C; 16°C(60°F); 59 °F
• Density: 0.856 g/mL at 25 °C(lit.); 0.86 g/ml; 0.891
• Refractive Index: 1.3930; n20/D 1.391; n20/D 1.391(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16; 7-33-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-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 3272 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3CCOOC2H5

DETAILS

MP Biomedicals - 02156279

(2,2-Dimethylpropanoic acid ethyl ester; Ethyl trimethylacetate)
1 ml = approx. 0.86 g

Sigma Aldrich - 234559

Packaging
100 g in glass bottle