1-ethoxybut-1-ene

• ChemBase ID: 144832
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC=COCC
• Canonical SMILES: CCOC=CCC
• InChI: InChI=1S/C6H12O/c1-3-5-6-7-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: AQTYNINXYJFSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxybut-1-ene
• IUPAC Traditional name: 1-ethoxybut-1-ene
• Synonyms: 1-Ethoxy-1-butene; 1-Butenyl ethyl ether, mixture of cis and trans; 1-乙氧基-1-丁烯; 1-丁烯乙醚，顺式和反式混合物

Database IDs

• CAS Number: 929-05-5
• MDL Number: MFCD03427069
• PubChem SID: 162239044; 24878812
• PubChem CID: 138375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8172355
• LogD (pH = 7.4): 1.8172355
• Log P: 1.8172355
• Molar Refractivity: 31.7278 cm^3
• Polarizability: 12.23915 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C(lit.)
• Flash Point: 42.8 °F; 6 °C
• Density: 0.778 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4060

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
• 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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OCH=CHCH2CH3

DETAILS

Sigma Aldrich - 545155

Packaging
5, 25 g in glass bottle