2-hydroxyacetic acid; 4-tert-butylphenol; ethane-1,2-diol

• ChemBase ID: 149441
• Molecular Formular: C14H24O6
• Molecular Mass: 288.33676
• Monoisotopic Mass: 288.15728849
• SMILES: CC(C)(C)c1ccc(cc1)O.C(CO)O.C(C(=O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(C)(C)C.OCC(=O)O.OCCO
• InChI: InChI=1S/C10H14O.C2H4O3.C2H6O2/c1-10(2,3)8-4-6-9(11)7-5-8;3-1-2(4)5;3-1-2-4/h4-7,11H,1-3H3;3H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: OAGSUPHYBVNDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyacetic acid; 4-tert-butylphenol; ethane-1,2-diol
• IUPAC Traditional name: 4-tert-butylphenol; ethylene glycol; glycolic acid
• Synonyms: Butoxynol-5 carboxylic acid; Glycolic acid ethoxylate 4-tert-butylphenyl ether; 丁基苯酚聚醚-5 羧酸; 二醇酸乙氧酸4-叔丁基苯基醚

Database IDs

• CAS Number: 104909-82-2
• MDL Number: MFCD00802300
• PubChem SID: 162243606; 24870047
• PubChem CID: 16213063

CALCULATED PROPERTIES

• Acid pKa: 10.244785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.214729
• LogD (pH = 7.4): 3.21412
• Log P: 3.2147367
• Molar Refractivity: 46.7048 cm^3
• Polarizability: 18.239845 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-36
• 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

• Mol. Weight: average Mn ~380
• Linear Formula: (CH3)3CC6H4(OCH2CH2)nOCH2CO2H, n~4

DETAILS

Sigma Aldrich - 463299

Packaging
100 mL in poly bottle
Application
Anionic surfactant. Emulsifier for metal-working fluids.