4,4-diethoxybut-1-ene

• ChemBase ID: 72166
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=C)CC(OCC)OCC
• Canonical SMILES: CCOC(CC=C)OCC
• InChI: InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,8H,1,5-7H2,2-3H3
• InChIKey: PRCYIYOCMALJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethoxybut-1-ene
• IUPAC Traditional name: 4,4-diethoxybut-1-ene
• Synonyms: 4,4-Diethoxybut-1-ene; 4,4-Diethoxy-1-butene; 3-Butenal diethyl acetal; 4,4-二乙氧基-1-丁烯; 3-丁烯醛二乙基缩醛

Database IDs

• CAS Number: 10602-36-5
• MDL Number: MFCD00012219
• PubChem SID: 24858573; 162037307
• PubChem CID: 256426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9082775
• LogD (pH = 7.4): 1.9082775
• Log P: 1.9082775
• Molar Refractivity: 42.3189 cm^3
• Polarizability: 16.60571 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-67 °C/50 mmHg(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.408(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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 3

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 307246

Packaging
5 g in glass bottle