3-ethylpent-2-ene

• ChemBase ID: 145568
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCC(=CC)CC
• Canonical SMILES: CCC(=CC)CC
• InChI: InChI=1S/C7H14/c1-4-7(5-2)6-3/h4H,5-6H2,1-3H3
• InChIKey: XMYFZAWUNVHVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpent-2-ene
• IUPAC Traditional name: 3-ethyl-2-pentene
• Synonyms: 3-Ethyl-2-pentene; 3-乙基-2-戊烯

Database IDs

• CAS Number: 816-79-5
• EC Number: 212-438-1
• MDL Number: MFCD00027079
• PubChem SID: 162239773; 24878777
• PubChem CID: 13159

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0125775
• LogD (pH = 7.4): 3.0125775
• Log P: 3.0125775
• Molar Refractivity: 34.8068 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94 °C(lit.)
• Flash Point: 2 °C; 35.6 °F
• Density: 0.717 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3295
• 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 3295 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3CH=C(CH2CH3)2

DETAILS

Sigma Aldrich - 544612

Packaging
10, 50 g in glass bottle