1-(prop-2-en-1-yloxy)butane

• ChemBase ID: 151182
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCCOCC=C
• Canonical SMILES: CCCCOCC=C
• InChI: InChI=1S/C7H14O/c1-3-5-7-8-6-4-2/h4H,2-3,5-7H2,1H3
• InChIKey: IBTLFDCPAJLATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yloxy)butane
• IUPAC Traditional name: 1-(prop-2-en-1-yloxy)butane
• Synonyms: Allyl butyl ether; 烯丙基丁基醚

Database IDs

• CAS Number: 3739-64-8
• EC Number: 223-122-8
• MDL Number: MFCD00009460
• Beilstein Number: 1699588
• PubChem SID: 162245339; 24862324
• PubChem CID: 77332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1796982
• LogD (pH = 7.4): 2.1796982
• Log P: 2.1796982
• Molar Refractivity: 36.0488 cm^3
• Polarizability: 14.085009 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Density: 0.783 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)

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: 98%
• Linear Formula: CH2=CHCH2OCH2CH2CH2CH3

DETAILS

Sigma Aldrich - 362603

Packaging
25 g in glass bottle