3,6-dimethyloct-4-yne-3,6-diol

• ChemBase ID: 109885
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCC(C)(O)C#CC(C)(O)CC
• Canonical SMILES: CCC(C#CC(CC)(O)C)(O)C
• InChI: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3
• InChIKey: NUYADIDKTLPDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyloct-4-yne-3,6-diol
• IUPAC Traditional name: 3,6-dimethyloct-4-yne-3,6-diol
• Synonyms: 3,6-DIMETHYL-4-OCTYNE-3,6-DIOL; 3,6-Dimethyl-4-octyne-3,6-diol; 3,6-Dimethyl-4-octyn-3,6-diol; 3,6-二甲基-4-辛炔-3,6-二醇

Database IDs

• CAS Number: 78-66-0
• EC Number: 201-131-8
• MDL Number: MFCD00004480
• PubChem SID: 162095742
• PubChem CID: 6546

CALCULATED PROPERTIES

• Acid pKa: 13.1695595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7045131
• LogD (pH = 7.4): 1.7045124
• Log P: 1.7045131
• Molar Refractivity: 50.279 cm^3
• Polarizability: 19.287834 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C
• Boiling Point: 208-214°C/680mm
• Flash Point: 113 °C; 235 °F

Safety Information

• RTECS: RI2650000
• European Hazard Symbols: X; Harmful (Xn)
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

MP Biomedicals - 05212896

MP Biomedicals Rare Chemical collection