2,9-bis(2H3)methyl-4,7-dimethyl(1,1,1,2,9,10,10,10-2H8)dec-5-yne-4,7-diol

• ChemBase ID: 178459
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: C(C#CC(CC(C)C)(O)C)(CC(C)C)(O)C
• Canonical SMILES: CC(CC(C#CC(CC(C)C)(O)C)(O)C)C
• InChI: InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3
• InChIKey: LXOFYPKXCSULTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-bis(^2H₃)methyl-4,7-dimethyl(1,1,1,2,9,10,10,10-^2H₈)dec-5-yne-4,7-diol
• IUPAC Traditional name: 2,9-bis(^2H₃)methyl-4,7-dimethyl(1,1,1,2,9,10,10,10-^2H₈)dec-5-yne-4,7-diol
• Synonyms: 1,4-Diisobutyl-1,4-dimethylbutynediol-d14; 2,4,7,9-Tetramethyl-5-decyn-4,7-diol-d14; Acetylenol E 00-d14; NSC 5630-d14; Olfine AK 02-d14; Olfine PD 301-d14; Olfine STG-E-d14; PD 301-d14; Surfynol 104-d14; Surfynol 104A-d14; Surfynol 104BC-d14; Surfynol 104E-d14; Surfynol 104H-d14; Surfynol 104PA-d14; Surfynol CT 111-d14; Surfynol PG 50-d14; Surfynol TG-d14; Zetasperse 1200-d14; 2,4,7,9-Tetramethyl-5-decyne-4,7-diol-d14

Database IDs

• PubChem SID: 164234369
• PubChem CID: 71752488

CALCULATED PROPERTIES

• Acid pKa: 13.152416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1676886
• LogD (pH = 7.4): 3.167688
• Log P: 3.1676886
• Molar Refractivity: 68.5782 cm^3
• Polarizability: 26.65792 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T302502

A labelled acetylene glycol derivative. It is used in water-based coatings and has both antifoaming and surfactant properties. It is highly toxic and have been found in acrylic adhesives used for food packaging multilayers manufacturing.

REFERENCES

• Schwartz, J. et al.: J. Coat. Tecnhol., 67, 21 (1995)
• Chinoy, N.F. et al.: Polym. Paint Colour J., 175, 438 (1995)