2-hydroxyacetic acid; ethane-1,2-diol; heptadec-9-en-1-ol; hexadec-9-en-1-ol; octadec-9-en-1-ol

• ChemBase ID: 149286
• Molecular Formular: C55H112O8
• Molecular Mass: 901.47298
• Monoisotopic Mass: 900.83572054
• SMILES: CCCCCCCC/C=C/CCCCCCCCO.CCCCCCC/C=C/CCCCCCCCO.CCCCCC/C=C/CCCCCCCCO.C(CO)O.C(C(=O)O)O
• Canonical SMILES: OCC(=O)O.CCCCCC/C=C/CCCCCCCCO.CCCCCCC/C=C/CCCCCCCCO.CCCCCCCC/C=C/CCCCCCCCO.OCCO
• InChI: InChI=1S/C18H36O.C17H34O.C16H32O.C2H4O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;3-1-2(4)5;3-1-2-4/h9-10,19H,2-8,11-18H2,1H3;8-9,18H,2-7,10-17H2,1H3;7-8,17H,2-6,9-16H2,1H3;3H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: UWYGJWXPMKLMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyacetic acid; ethane-1,2-diol; heptadec-9-en-1-ol; hexadec-9-en-1-ol; octadec-9-en-1-ol
• IUPAC Traditional name: 9-octadecen-1-ol; ethylene glycol; glycolic acid; heptadec-9-en-1-ol; hexadeca-9-en-1-ol
• Synonyms: Oleth-6 carboxylic acid; Glycolic acid ethoxylate oleyl ether; Oleth-10 carboxylic acid; Oleth-3 carboxylic acid; 油醇聚醚-10 羧酸; 油醇聚醚-3 羧酸; 油醇聚醚-6 羧酸; 乙醇酸乙氧基油醚

Database IDs

• CAS Number: 57635-48-0
• MDL Number: MFCD00679048
• PubChem SID: 24870045; 162243454
• PubChem CID: 71311402

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6673617
• LogD (pH = 7.4): 6.6673617
• Log P: 6.6673617
• Molar Refractivity: 87.6655 cm^3
• Polarizability: 34.321606 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.99 g/mL at 25 °C
• Refractive Index: n20/D 1.461

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: ≤1.5% NaCl; 6-10% water
• Mol. Weight: average Mn ~700
• Linear Formula: CH3(CH2)xCH=CH(CH2)8(OCH2CH2)yOCH2CO2H, x = 5-7, y~2

DETAILS

Sigma Aldrich - 463280

Packaging
100 mL in poly bottle
Application
Anionic surfactant. Emulsifier for metal-working fluids.
Features and Benefits
Insensitive to hard water.