(2Z)-4-methylpent-2-ene

• ChemBase ID: 135492
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C(=C\C(C)C)\C
• Canonical SMILES: C/C=C\C(C)C
• InChI: InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4-
• InChIKey: LGAQJENWWYGFSN-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-methylpent-2-ene
• IUPAC Traditional name: (2Z)-4-methylpent-2-ene
• Synonyms: cis-4-Methyl-2-pentene; 顺式-4-甲基-2-戊烯

Database IDs

• CAS Number: 691-38-3
• EC Number: 211-721-7
• MDL Number: MFCD00009293
• Beilstein Number: 1719114
• PubChem SID: 162229766
• PubChem CID: 5326159

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6116667
• LogD (pH = 7.4): 2.6116667
• Log P: 2.6116667
• Molar Refractivity: 30.4724 cm^3
• Polarizability: 11.603333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-58 °C(lit.)
• Flash Point: -27.4 °F; -33 °C
• Density: 0.671 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.388(lit.)
• Vapor Pressure: 399 mmHg ( 37.7 °C)

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: 11-36/37/38-65
• Safety Statements: 16-26-36-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 95%
• Linear Formula: (CH3)2CHCH=CHCH3

DETAILS

Sigma Aldrich - M67605

Packaging
5 g in glass bottle