2,4,7,9-tetramethyldec-5-yne-4,7-diol

• ChemBase ID: 148672
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CC(C)CC(C)(C#CC(C)(CC(C)C)O)O
• 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: 2,4,7,9-tetramethyldec-5-yne-4,7-diol
• IUPAC Traditional name: 2,4,7,9-tetramethyldec-5-yne-4,7-diol
• Synonyms: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, mixture of (±) and meso; 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, (±) + meso; 1,4-Diisobutyl-1,4-dimethylbutynediol; 2,4,7,9-Tetramethyl-5-decyn-4,7-diol; Acetylenol E 00; NSC 5630; Olfine AK 02; Olfine PD 301; Olfine STG-E; PD 30; Surfynol 104; Surfynol 104A; Surfynol 104BC; Surfynol 104E; Surfynol 104H; Surfynol 104PA; Surfynol CT 111; Surfynol PG 50; Surfynol TG; Zetasperse 1200; 2,4,7,9-Tetramethyl-5-decyne-4,7-diol; 2,4,7,9-四甲基-5-癸炔-4,7-二醇，外消旋和内消旋混合物; 2,4,7,9-四甲基-5-癸炔-4,7-二醇, (+/-) + meso

Database IDs

• CAS Number: 126-86-3
• EC Number: 204-809-1
• MDL Number: MFCD00008942
• Beilstein Number: 1724053
• PubChem SID: 162242847; 24856810
• PubChem CID: 31362

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

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 42-44 °C(lit.)
• Boiling Point: 254-255°C; 255 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.890
• Hydrophilic Lipophilic Balance: 4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36-52/53
• Safety Statements: 26-37/39; 26-61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H319-H303-H402-H412
• GHS Precautionary statements: P273-P305+P351+P338; 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

• Purity: 98%
• Linear Formula: (CH3)2CHCH2C(CH3)(OH)C≡CC(CH3)(OH)CH2CH(CH3)2

DETAILS

Sigma Aldrich - 278386

Packaging
100 g in glass bottle

Toronto Research Chemicals - T302500

An acetylene glycol derivative 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)