2-hydroxyacetic acid; 4-nonylphenol; ethane-1,2-diol

• ChemBase ID: 149174
• Molecular Formular: C19H34O6
• Molecular Mass: 358.46966
• Monoisotopic Mass: 358.23553881
• SMILES: CCCCCCCCCc1ccc(cc1)O.C(CO)O.C(C(=O)O)O
• Canonical SMILES: OCC(=O)O.CCCCCCCCCc1ccc(cc1)O.OCCO
• InChI: InChI=1S/C15H24O.C2H4O3.C2H6O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;3-1-2(4)5;3-1-2-4/h10-13,16H,2-9H2,1H3;3H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: HZXFKGPMHPPPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyacetic acid; 4-nonylphenol; ethane-1,2-diol
• IUPAC Traditional name: 4-nonylphenol; ethylene glycol; glycolic acid
• Synonyms: Nonoxynol-8 carboxylic acid; Glycolic acid ethoxylate 4-nonylphenyl ether; 壬基酚聚醚-8 羧酸; 乙醇酸乙氧酸4-壬基苯醚

Database IDs

• CAS Number: 53610-02-9
• MDL Number: MFCD00802299
• PubChem SID: 162243342; 24870048
• PubChem CID: 16213064

CALCULATED PROPERTIES

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7396445
• LogD (pH = 7.4): 5.739116
• Log P: 5.739651
• Molar Refractivity: 69.8881 cm^3
• Polarizability: 27.474464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: 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

• Impurities: ≤1 wt. % NaCl
• Mol. Weight: average Mn ~600
• Linear Formula: C9H19C6H4(OCH2CH2)nOCH2CO2H, n~7

DETAILS

Sigma Aldrich - 463302

Packaging
100 mL in poly bottle
Application
Anionic surfactant. All purpose cleaner.