2-hexyldecanoic acid

• ChemBase ID: 140289
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCC(CCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCC(C(=O)O)CCCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
• InChIKey: JMOLZNNXZPAGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyldecanoic acid
• IUPAC Traditional name: 2-hexyldecanoic acid
• Synonyms: Isopalmitic acid; 2-n-Hexyldecanoic acid; 2-Hexyldecanoic acid; 2-正己基癸酸; 2-己基十一酸

Database IDs

• CAS Number: 25354-97-6
• EC Number: 246-885-9
• MDL Number: MFCD00059651
• Beilstein Number: 1777217
• Merck Index: 144709
• PubChem SID: 24870182; 162234533
• PubChem CID: 32912

CALCULATED PROPERTIES

• Acid pKa: 5.116294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.821362
• LogD (pH = 7.4): 4.0930276
• Log P: 6.3550005
• Molar Refractivity: 77.0571 cm^3
• Polarizability: 30.713764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 10°C; 18 °C(lit.)
• Boiling Point: 165-168°C/2mm; 268 °C(lit.)
• Flash Point: 113 °C; 174°C(345°F); 235.4 °F
• Density: 0.874 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.4460; n20/D 1.446(lit.)

Safety Information

• RTECS: HD9750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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%; 97%
• Linear Formula: CH3(CH2)7CH[(CH2)5CH3]CO2H

DETAILS

Sigma Aldrich - 464449

Packaging
25 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 464449.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.