2-ethylbutanoic acid

• ChemBase ID: 104984
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC(CC)C(=O)O
• Canonical SMILES: CCC(C(=O)O)CC
• InChI: InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: OXQGTIUCKGYOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanoic acid
• IUPAC Traditional name: 2-ethylbutyric acid
• Synonyms: Pentane-3-carboxylic acid; 2-Ethylbutanoic acid; 2-Ethylbutyric acid; Diethylacetic Acid; 2-Ethylbutanoic Acid; a-Ethylbutyric Acid; 3-Pentane-Carboxylic Acid; 2-ETHYLBUTYRIC ACID; 二乙基醋酸; 2-乙基丁酸

Database IDs

• CAS Number: 88-09-5
• EC Number: 201-796-4
• MDL Number: MFCD00002670
• Beilstein Number: 1098634
• Merck Index: 143110
• PubChem SID: 24901070; 24845433; 24846948; 162091817
• PubChem CID: 6915
• FEMA ID: 2429
• Council of Europe Number: 2001
• Flavis Number: 8.045

CALCULATED PROPERTIES

• Acid pKa: 5.0418973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3218074
• LogD (pH = 7.4): -0.4223632
• Log P: 1.9093138
• Molar Refractivity: 31.0471 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C (5 °F); -15°C; -16--13 °C(lit.)
• Boiling Point: 190 °C (374 °F); 192-194°C; 99-101 °C/18 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C; 87.7°C; 87°C(188°F)
• Density: 0.92 g/mL at 25 °C(lit.); 0.923 (water = 1); 0.924
• Refractive Index: 1.4130; n20/D 1.413; n20/D 1.413(lit.)
• Vapor Pressure: 0.08 mmHg ( 20 °C); Very low. 0.08 mm Hg at 20 °C
• Vapor Density: 4.01 (air = 1)
• Organoleptic: berry; caramel; sour

Safety Information

• Storage Condition: 2-8°C
• RTECS: ET1400000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2810; 3265; UN2922
• German water hazard class: 1
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 21-34; 21-36/37/38; R:27-34
• Safety Statements: 20-26-36/37/39-45-60; 26-36; S:26-27/28-36/37/39-46-64
• EU Classification: C3
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H314-H318-H227-H303; H312-H315-H319-H335
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-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 2810 6.1/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; ≥98.0% (T); 95+%; 98%; 99%
• Grade: NI; purum
• Linear Formula: (C2H5)2CHCO2H

DETAILS

MP Biomedicals - 02157972

1 ml = approx. 0.92 g

Sigma Aldrich - 109959

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - W242918

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum