2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethane-1,2-diol

• ChemBase ID: 136993
• Molecular Formular: C16H32O4
• Molecular Mass: 288.42288
• Monoisotopic Mass: 288.2300595
• SMILES: CC(C)CC(C)(C#CC(C)(CC(C)C)O)O.C(CO)O
• Canonical SMILES: CC(CC(C#CC(CC(C)C)(O)C)(O)C)C.OCCO
• InChI: InChI=1S/C14H26O2.C2H6O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;3-1-2-4/h11-12,15-16H,9-10H2,1-6H3;3-4H,1-2H2
• InChIKey: SUHUKEQAOUOUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethane-1,2-diol
• IUPAC Traditional name: 2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethylene glycol
• Synonyms: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate; 2,4,7,9-四甲基-5-癸炔-4,7-二醇乙氧基化物

Database IDs

• CAS Number: 9014-85-1
• MDL Number: MFCD00678776
• PubChem SID: 24869824; 162231259
• PubChem CID: 16213030

CALCULATED PROPERTIES

• Polarizability: 26.65792 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Solubility: carbon tetrachloride, xylene and ethylene glycol: soluble
• Boiling Point: >121 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.982 g/mL at 25 °C; 1.04 g/mL at 25 °C
• Refractive Index: n20/D 1.465; n20/D 1.468
• Transition Temperature: cloud point 63 °C; pour point 7 °C
• Hydrophilic Lipophilic Balance: 13; 8
• Organoleptic: 44.6 dynes/cm, 0.01 wt. % in H2O; 47 dynes/cm, 0.01 wt. % in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-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

• pH Range: 6 - 8
• Mol. Weight: average Mn ~380; average Mn ~670; average Mw ~395; average Mw ~700
• Linear Formula: (CH3)2CHCH2C(CH3)[(-OCH2CH2-)mOH]C≡CC(CH3)[(-OCH2CH2-)nOH]CH2CH(CH3)2

DETAILS

Sigma Aldrich - 461180

Application
Surfactant. Reduces surface tension; wetting agent, defoamer, and emulsifier for emulsion polymerization.

Sigma Aldrich - 461199

Packaging
100 mL in poly bottle
Application
Surfactant. Reduces surface tension; wetting agent, defoamer, and emulsifier for emulsion polymerization.