3-(prop-2-yn-1-yloxy)prop-1-yne

• ChemBase ID: 77284
• Molecular Formular: C6H6O
• Molecular Mass: 94.11124
• Monoisotopic Mass: 94.04186481
• SMILES: O(CC#C)CC#C
• Canonical SMILES: C#CCOCC#C
• InChI: InChI=1S/C6H6O/c1-3-5-7-6-4-2/h1-2H,5-6H2
• InChIKey: HRDCVMSNCBAMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)prop-1-yne
• IUPAC Traditional name: 2-propynyl ether
• Synonyms: Dipropargyl ether; Dipropynyl ether; Propargyl ether; Propargyl ether; 二丙炔基醚; 二炔丙基醚; 炔丙基醚

Database IDs

• CAS Number: 6921-27-3
• MDL Number: MFCD00048108
• PubChem SID: 24866087; 162042157
• PubChem CID: 23349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.58071554
• LogD (pH = 7.4): 0.58071554
• Log P: 0.58071554
• Molar Refractivity: 28.1729 cm^3
• Polarizability: 10.276765 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-57 °C/65 mmHg(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: UK5950000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-19-22
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: (HC≡CCH2)2O

DETAILS

Sigma Aldrich - 416967

Packaging
5 g in ampule