2-hydroxyacetic acid; dodecan-1-ol; ethane-1,2-diol; tetradecan-1-ol; tridecan-1-ol

• ChemBase ID: 149518
• Molecular Formular: C43H94O8
• Molecular Mass: 739.20166
• Monoisotopic Mass: 738.69486997
• SMILES: CCCCCCCCCCCCCCO.CCCCCCCCCCCCCO.CCCCCCCCCCCCO.C(CO)O.C(C(=O)O)O
• Canonical SMILES: OCC(=O)O.CCCCCCCCCCCCO.CCCCCCCCCCCCCO.CCCCCCCCCCCCCCO.OCCO
• InChI: InChI=1S/C14H30O.C13H28O.C12H26O.C2H4O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5;3-1-2-4/h15H,2-14H2,1H3;14H,2-13H2,1H3;13H,2-12H2,1H3;3H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: KQSLVJFTAGAPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyacetic acid; dodecan-1-ol; ethane-1,2-diol; tetradecan-1-ol; tridecan-1-ol
• IUPAC Traditional name: 1-dodecanol; ethylene glycol; glycolic acid; myristyl alcohol; tridecanol
• Synonyms: Laureth-11 carboxylic acid; Glycolic acid ethoxylate lauryl ether; Laureth-4 carboxylic acid; Laureth-6 carboxylic acid; 月桂醇聚醚-11 羧酸; 聚氧乙烯月桂醚羧酸; 月桂醇聚醚-4 羧酸; 月桂醇聚醚-6 羧酸

Database IDs

• CAS Number: 220622-96-8
• MDL Number: MFCD00679047
• PubChem SID: 24870037; 162243683; 24870040; 24870033
• PubChem CID: 16213060

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2510085
• LogD (pH = 7.4): 5.2510085
• Log P: 5.2510085
• Molar Refractivity: 68.1449 cm^3
• Polarizability: 27.168322 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45; n20/D 1.452; n20/D 1.454

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Impurities: ≤1 wt. % NaCl; ≤1.5% NaCl; 8-12% water
• Mol. Weight: average Mn ~360; average Mn ~460; average Mn ~690
• Linear Formula: CH3(CH2)11-13(OCH2CH2)nOCH2CO2H

DETAILS

Sigma Aldrich - 463256

Application
Anionic surfactant.
Packaging
100 mL in poly bottle
Features and Benefits
Anionic, surface-active copolymerizable monomer. Mild, non-irritating surfactant.

Sigma Aldrich - 463248

Packaging
100 mL in poly bottle
Application
Anionic surfactant. Shampoos and encapsulated bath products.
Features and Benefits
Mild, non-irritating surfactant.

Sigma Aldrich - 463221

Packaging
100 mL in glass bottle
Application
Surfactant. Stabilizer for microemulsions.
Features and Benefits
Not sensitive to hard water.