2-butyloctanoic acid

• ChemBase ID: 150430
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCC(CCCC)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)CCCC
• InChI: InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
• InChIKey: OARDBPIZDHVTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyloctanoic acid
• IUPAC Traditional name: octanoic acid, 2-butyl-
• Synonyms: 2-Butyloctanoic acid; 2-丁基辛酸

Database IDs

• CAS Number: 27610-92-0
• EC Number: 248-570-1
• MDL Number: MFCD00661074
• PubChem SID: 162244591; 24870180
• PubChem CID: 33970

CALCULATED PROPERTIES

• Acid pKa: 5.25618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1371202
• LogD (pH = 7.4): 2.4473107
• Log P: 4.576726
• Molar Refractivity: 58.6531 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)

Safety Information

• RTECS: RH0368000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: CH3(CH2)5CH[(CH2)3CH3]CO2H

DETAILS

Sigma Aldrich - 464430

Packaging
25 mL in glass bottle