2,5-dimethylhex-3-yne-2,5-diol

• ChemBase ID: 109984
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(C)(O)C#CC(C)(C)O
• Canonical SMILES: CC(C#CC(O)(C)C)(O)C
• InChI: InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
• InChIKey: IHJUECRFYCQBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhex-3-yne-2,5-diol
• IUPAC Traditional name: 2,5-dimethyl-3-hexyne-2,5-diol
• Synonyms: 2,5-dimethylhex-3-yne-2,5-diol; 2,5-DIHYDROXY-2,5-DIMETHYL-3-HEXYNE; 2,5-Dimethyl-3-hexyne-2,5-diol; Tetramethyl-2-butyn-1,4-diol; 2,5-Dimethyl-3-hexyne-2,5-diol, (±) + meso; 2,5-二甲基-3-己炔-2,5-二醇; 2,5-二甲基-3-已炔-2,5-二醇, (+/-)+内消旋

Database IDs

• CAS Number: 142-30-3
• EC Number: 205-533-4
• MDL Number: MFCD00004468
• Beilstein Number: 969835
• PubChem SID: 162095552; 24853345
• PubChem CID: 8883

CALCULATED PROPERTIES

• Acid pKa: 13.481273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6594683
• LogD (pH = 7.4): 0.65946794
• Log P: 0.6594683
• Molar Refractivity: 41.231 cm^3
• Polarizability: 15.608355 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.); 90-94°C
• Boiling Point: 121-123 °C/7 mmHg(lit.); 205°C
• Flash Point: 102°C(215°F)
• Density: 0.949
• Hydrophobicity(logP): 0.694

Safety Information

• RTECS: MR0176000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43; 43
• Safety Statements: 24-37; 7-36
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317; H317-H334
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: HOC(CH3)2C≡CC(CH3)2OH

DETAILS

MP Biomedicals - 05213281

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222623

Packaging
100 g in poly bottle
5 g in glass bottle