undec-1-yne

• ChemBase ID: 105978
• Molecular Formular: C11H20
• Molecular Mass: 152.2765
• Monoisotopic Mass: 152.15650064
• SMILES: CCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCC#C
• InChI: InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3
• InChIKey: YVSFLVNWJIEJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undec-1-yne
• IUPAC Traditional name: 1-undecyne
• Synonyms: 1-UNDECYNE; Disodium hydrogen phosphate; SODIUM PHOSPHATE DIBASIC ANHYDROUS; 1-Undecyne; 1-十一炔

Database IDs

• CAS Number: 2243-98-3; 7558-79-4; 102681-76-5
• EC Number: 218-825-1; 231-448-7
• MDL Number: MFCD00015063
• Beilstein Number: 1740043
• PubChem SID: 162092702
• PubChem CID: 75249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5468264
• LogD (pH = 7.4): 4.5468264
• Log P: 4.5468264
• Molar Refractivity: 50.8748 cm^3
• Polarizability: 19.95288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25°C; ca. 250 °C with decomposition
• Boiling Point: 196°C
• Flash Point: 65°C(149°F)
• Density: 0.770; ca. .5 - 1.2 g/cm^3 at 20 °C (bulk density)
• Refractive Index: 1.4310
• Vapor Pressure: Zero

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: WC4500000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38-58
• Safety Statements: S:20-25-26-29-37/39-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Hazard statements: H227

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02195501

Anhydrous

MP Biomedicals - 05219752

MP Biomedicals Rare Chemical collection