ethyl 2-methylpropanoate

• ChemBase ID: 110665
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCOC(=O)C(C)C
• Canonical SMILES: CCOC(=O)C(C)C
• InChI: InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
• InChIKey: WDAXFOBOLVPGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpropanoate
• IUPAC Traditional name: ethyl isobutyrate
• Synonyms: Ethyl isobutyrate; ETHYL ISOBUTYRATE; Isobutyric acid ethyl ester; 异丁酸乙酯

Database IDs

• CAS Number: 97-62-1
• EC Number: 202-595-4
• MDL Number: MFCD00009165
• Beilstein Number: 773846
• Merck Index: 143814
• PubChem SID: 24901069; 24854778; 162090522; 24901068; 24881085
• PubChem CID: 7342
• FEMA ID: 2428
• Council of Europe Number: 288c; 288
• Flavis Number: 9.413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5228784
• LogD (pH = 7.4): 1.5228784
• Log P: 1.5228784
• Molar Refractivity: 31.3628 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -88°C
• Boiling Point: 108-110°C; 112-113 °C(lit.)
• Flash Point: 13°C(55°F); 20 °C; 68 °F
• Density: 0.865 g/mL at 25 °C(lit.); 0.869
• Refractive Index: 1.3870; n20/D 1.387(lit.); n20/D 1.388
• Vapor Pressure: 40 mmHg ( 33.8 °C)
• Vapor Density: 4.01 (vs air)
• Organoleptic: citrus; strawberry

Safety Information

• RTECS: NQ4675000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2385; UN2385
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; R:10-36/37/38
• Safety Statements: 16-26-36; 9-16-23-26-33-37-60; S:16-20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2385 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: (CH3)2CHCOOC2H5

DETAILS

MP Biomedicals - 05215873

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W242802

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9, 20 kg in steel drum

Sigma Aldrich - W242810

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 246085

Packaging
5, 100, 500 mL in glass bottle