3-methylpent-1-ene

• ChemBase ID: 110741
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: CCC(C)C=C
• Canonical SMILES: CC(C=C)CC
• InChI: InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3
• InChIKey: LDTAOIUHUHHCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-1-ene
• IUPAC Traditional name: 3-methyl-1-pentene
• Synonyms: 3-METHYL-1-PENTENE; 3-Methyl-1-pentene; 3-甲基-1-戊烯

Database IDs

• CAS Number: 760-20-3
• EC Number: 212-076-4
• MDL Number: MFCD00009339
• Beilstein Number: 1719110
• PubChem SID: 24885819; 24847013; 162088967
• PubChem CID: 12969

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6696002
• LogD (pH = 7.4): 2.6696002
• Log P: 2.6696002
• Molar Refractivity: 29.3999 cm^3
• Polarizability: 11.603333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -154 °C(lit.); -154°C
• Boiling Point: 53-54°C; 54 °C(lit.)
• Flash Point: -16.6 °F; -27 °C; -33°C(-27°F)
• Density: 0.67 g/mL at 25 °C(lit.); 0.670
• Refractive Index: 1.3870; n20/D 1.384; n20/D 1.384(lit.)
• Vapor Pressure: 436 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65
• Safety Statements: 9-16-29-33-62; 9-16-33-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P243-P301+P330+P331-P315; P210-P301 + P310-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: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3CH2CH(CH3)CH=CH2

DETAILS

MP Biomedicals - 05216134

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111147

Packaging
10 g in ampule