1,1-diethoxy-3-methylbut-2-ene

• ChemBase ID: 148578
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCOC(C=C(C)C)OCC
• Canonical SMILES: CCOC(C=C(C)C)OCC
• InChI: InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7,9H,5-6H2,1-4H3
• InChIKey: SFUKGEREDDIOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-3-methylbut-2-ene
• IUPAC Traditional name: 1,1-diethoxy-3-methylbut-2-ene
• Synonyms: 1,1-Diethoxy-3-methyl-2-butene; 1,1-二乙氧基-3-甲基-2-丁烯

Database IDs

• CAS Number: 1740-74-5
• MDL Number: MFCD03093968
• PubChem SID: 24878461; 162242753
• PubChem CID: 5215320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.478314
• LogD (pH = 7.4): 2.478314
• Log P: 2.478314
• Molar Refractivity: 47.409 cm^3
• Polarizability: 18.448242 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-58 °C/20 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.837 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2CHCH=C(CH3)2

DETAILS

Sigma Aldrich - 540366

Packaging
5 g in glass bottle