4-ethyloctanoic acid

• ChemBase ID: 145787
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCC(CC)CCC(=O)O
• Canonical SMILES: CCCCC(CCC(=O)O)CC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyloctanoic acid
• IUPAC Traditional name: 4-ethyloctanoic acid
• Synonyms: 4-Ethyloctanoic acid; 4-Ethyloctanoic acid; 4-乙基辛酸

Database IDs

• CAS Number: 16493-80-4
• EC Number: 240-560-5
• MDL Number: MFCD00506494
• PubChem SID: 162239989; 24901887
• PubChem CID: 61840
• FEMA ID: 3800
• Flavis Number: 8.079

CALCULATED PROPERTIES

• Acid pKa: 5.2587576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9936538
• LogD (pH = 7.4): 1.3046637
• Log P: 3.4316213
• Molar Refractivity: 49.4252 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-143°C/10mm; 163 °C(lit.)
• Flash Point: >100°C(212°F)
• Density: 0.904 g/mL at 25 °C(lit.); 0.908
• Refractive Index: 1.4390; n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 97%
• Grade: Halal; Kosher
• Linear Formula: CH3(CH2)3CH(C2H5)(CH2)2CO2H

DETAILS

Sigma Aldrich - W380008

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