2-ethylhexanoic acid

• ChemBase ID: 77922
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OC(=O)C(CCCC)CC
• Canonical SMILES: CCCCC(C(=O)O)CC
• InChI: InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexanoic acid
• IUPAC Traditional name: 2-ethylhexanoic acid
• Synonyms: (±)-2-ETHYLHEXANOIC ACID; 2-Ethylhexanoic acid; 2-Ethylcaproic acid; 2-Ethylhexanoic acid; 异辛酸; 2-乙基己酸

Database IDs

• CAS Number: 149-57-5; 125804-07-1
• EC Number: 205-743-6
• MDL Number: MFCD00002675
• Beilstein Number: 1750468
• PubChem SID: 24901913; 24845310; 162042763; 24894490; 24867808; 24854433; 24878352
• PubChem CID: 8697
• CHEMBL: 1162485
• Chemspider ID: 8373
• MeSH Name: 2-ethylhexanoic+acid
• Unique Ingredient Identifier: 01MU2J7VVZ
• Wikipedia Title: 2-Ethylhexanoic_acid
• Flavis Number: 8.078

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 40.2491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -118.40°C (154.75K); -59°C; ca. -59 °C
• Boiling Point: 226-229°C; 227.5 °C at 1013 hPa; 228 °C(lit.); 228.05°C (501.2K)
• Flash Point: 114 °C; 114°C(237°F); 237.2 °F; ca. 114 °C (closed cup)
• Auto Ignition Point: 320 °C (DIN 51794); 371 °C; 699 °F
• Density: .906 g/cm^3 at 20 °C; 0.903 g/mL at 25 °C(lit.); 0.91; 903 mg mL^-1
• Refractive Index: 1.425; 1.4250; n20/D 1.425; n20/D 1.425(lit.)
• Vapor Pressure: .04 hPa at 20 °C; <0.01 mmHg ( 20 °C); <1 Pa (at 25 °C); 10 mmHg ( 115 °C)
• Vapor Density: 4.97 (air = 1); 4.98 (vs air)
• Partition Coefficient: 2.579
• Hydrophobicity(logP): 2.98
• pKa: 4.819
• pKb: 9.178
• Std enthalpy of combustion: -4.8013–4.7979 MJ mol^-1
• Std enthalpy of formation: -635.1 kJ mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: MO7700000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1760
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: 63; R:36-63; R20/21/22, R37/38, R41, R63
• Safety Statements: 36/37; S:26-36/37; S2, S26, S36/37/39
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• EU Index: 607-230-00-6
• GHS Pictograms: GHS corrosion; GHS exclamation mark; GHS health hazard; GHS05; GHS07; GHS08
• GHS Signal Word: DANGER; Danger
• LD50: 1.142 g kg^-1 (dermal, rabit); 3 g kg^-1 (oral, rat)
• Explode Limits: 0.9–6.7%; 1.04 %, 135 °F; 8.64 %, 188 °F
• GHS Hazard statements: 312, 318, 361; H312-H318-H361; H361-H302-H312
• GHS Precautionary statements: 280, 305+351+338; P280-P281-P302+P352-P322-P405-P501A; 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

Product Information

• Purity: ≥99%; ≥99% (alkalimetric); ≥99.0% (GC); ≥99.5% (GC); 95%; 99%
• Grade: analytical standard; puriss.; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)3CH(C2H5)CO2H

DETAILS

MP Biomedicals - 02157989

1 ml = approx. 0.91 g

Sigma Aldrich - 240737

Packaging
100 mL in glass bottle

Sigma Aldrich - W515302

Packaging
1 kg in glass bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - E29141

Packaging
1, 2 L in glass bottle

Sigma Aldrich - 538701

Packaging
1 L in glass bottle
100 mL in glass bottle
20 L in poly drum