3-methoxyprop-1-yne

• ChemBase ID: 140229
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: COCC#C
• Canonical SMILES: COCC#C
• InChI: InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3
• InChIKey: YACFFSVYSPMSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyprop-1-yne
• IUPAC Traditional name: 3-methoxy-propyne
• Synonyms: 3-Methoxy-1-propyne; Methyl 2-propynyl ether; Methyl propargyl ether; 3-甲氧基-1-丙炔; 甲基 2-丙炔基醚; 甲基炔丙基醚

Database IDs

• CAS Number: 627-41-8
• EC Number: 210-998-1
• MDL Number: MFCD00008578
• Beilstein Number: 878166
• PubChem SID: 162234473; 24850621
• PubChem CID: 69393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3526325
• LogD (pH = 7.4): 0.3526325
• Log P: 0.3526325
• Molar Refractivity: 20.5927 cm^3
• Polarizability: 7.6914005 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62 °C(lit.)
• Flash Point: -.4 °F; -18 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.396(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3271 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%
• Linear Formula: HC≡CCH2OCH3

DETAILS

Sigma Aldrich - 177199

Packaging
10, 50 g in glass bottle