2-methylhept-2-ene

• ChemBase ID: 151493
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCCCC=C(C)C
• Canonical SMILES: CCCCC=C(C)C
• InChI: InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3
• InChIKey: WEPNJTDVIIKRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhept-2-ene
• IUPAC Traditional name: 2-methyl-2-heptene
• Synonyms: 2-Methyl-2-heptene; 2-甲基-2-庚烯

Database IDs

• CAS Number: 627-97-4
• EC Number: 211-022-7
• MDL Number: MFCD00027278
• Beilstein Number: 1732139
• PubChem SID: 24885127; 162245646; 24847377
• PubChem CID: 12330

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4571462
• LogD (pH = 7.4): 3.4571462
• Log P: 3.4571462
• Molar Refractivity: 39.4078 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -122 °C(lit.)
• Boiling Point: 122 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 0.724 g/mL at 25 °C(lit.); 0.726 g/mL at 20 °C
• Refractive Index: n20/D 1.417; n20/D 1.417(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CH=C(CH3)2

DETAILS

Sigma Aldrich - 118613

Packaging
1 g in glass bottle