1,1,4,4-tetramethoxybut-2-ene

• ChemBase ID: 146265
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: COC(/C=C/C(OC)OC)OC
• Canonical SMILES: COC(/C=C/C(OC)OC)OC
• InChI: InChI=1S/C8H16O4/c1-9-7(10-2)5-6-8(11-3)12-4/h5-8H,1-4H3
• InChIKey: ZFGVCDSFRAMNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4-tetramethoxybut-2-ene
• IUPAC Traditional name: 1,1,4,4-tetramethoxy-but-2-ene
• Synonyms: trans-1,1,4,4-Tetramethoxy-2-butene; Fumaraldehyde bis(dimethyl acetal); 反-1,1,4,4-四甲氧基-2-丁烯; 反式丁烯二酸二(二甲基缩醛)

Database IDs

• CAS Number: 6068-62-8
• MDL Number: MFCD00075507
• Beilstein Number: 1723349
• PubChem SID: 162240464; 24862900; 24871582
• PubChem CID: 5862719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1625947
• LogD (pH = 7.4): 1.1625947
• Log P: 1.1625947
• Molar Refractivity: 45.9368 cm^3
• Polarizability: 18.0336 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103 °C/15 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.); n20/D 1.429

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 95%
• Grade: technical
• Linear Formula: (CH3O)2CHCH=CHCH(OCH3)2

DETAILS

Sigma Aldrich - 368202

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 47885

Other Notes
Starting material for preparing the unstable mono-acetal, a versatile building block1,2; Synthesis of chiral cyclic N,O-acetals employed in asymmetric reactions3,4