1-methoxybuta-1,3-diene

• ChemBase ID: 151732
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CO/C=C/C=C
• Canonical SMILES: CO/C=C/C=C
• InChI: InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3
• InChIKey: KOCUMXQOUWPSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxybuta-1,3-diene
• IUPAC Traditional name: 1-methoxy-1,3-butadiene
• Synonyms: 1-Methoxy-1,3-butadiene; 1-甲氧基-1,3-丁二烯

Database IDs

• CAS Number: 3036-66-6
• EC Number: 221-234-1
• MDL Number: MFCD00008660
• Beilstein Number: 1420823
• PubChem SID: 24896625; 162245882
• PubChem CID: 5462719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1564395
• LogD (pH = 7.4): 1.1564395
• Log P: 1.1564395
• Molar Refractivity: 27.0233 cm^3
• Polarizability: 10.15764 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C(lit.)
• Flash Point: 21.2 °F; -6 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• RTECS: KN4200000
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: CH2=CHCH=CHOCH3

DETAILS

Sigma Aldrich - M12002

Packaging
1, 5 g in ampule