3-methylpent-2-ene

• ChemBase ID: 146811
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: CCC(=CC)C
• Canonical SMILES: CCC(=CC)C
• InChI: InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3
• InChIKey: BEQGRRJLJLVQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-2-ene; (2Z)-3-methylpent-2-ene
• IUPAC Traditional name: 3-methyl-2-pentene; 2-pentene, 3-methyl-, (Z)-
• Synonyms: 3-Methyl-2-pentene, mixture of cis and trans; cis-3-Methyl-2-pentene; 3-甲基-2-戊烯（顺反异构体混合物）; 顺-3-甲基-2-戊烯

Database IDs

• CAS Number: 922-62-3; 922-61-2
• EC Number: 213-078-8; 213-077-2
• MDL Number: MFCD00066518; MFCD00009334
• Beilstein Number: 1718855
• PubChem SID: 24847041; 162241003; 24885823
• PubChem CID: 12014

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.568009
• LogD (pH = 7.4): 2.568009
• Log P: 2.568009
• Molar Refractivity: 30.2058 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: 67-68 °C(lit.); 69 °C(lit.)
• Flash Point: -16.6 °F; 19.4 °F; -27 °C; -7 °C
• Density: 0.692 g/mL at 20 °C(lit.); 0.698 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.402; n20/D 1.404(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38; 11-65
• Safety Statements: 16-26-36/37/39; 9-16-29-33-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; 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

Product Information

• Purity: ≥97.0% (GC); 98%
• Linear Formula: C2H5C(CH3)=CHCH3
• Empirical Formula (Hill Notation): C6H12

DETAILS

Sigma Aldrich - 68480

Packaging
5 mL in glass bottle

Sigma Aldrich - 111775

Packaging
1, 5 g in ampule