2-methylhex-1-ene

• ChemBase ID: 111986
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCCCC(=C)C
• Canonical SMILES: CCCCC(=C)C
• InChI: InChI=1S/C7H14/c1-4-5-6-7(2)3/h2,4-6H2,1,3H3
• InChIKey: IRUDSQHLKGNCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhex-1-ene
• IUPAC Traditional name: 2-methyl-1-hexene
• Synonyms: 2-METHYL-1-HEXENE; 2-Methyl-1-hexene; 2-甲基-1-己烯

Database IDs

• CAS Number: 6094-02-6
• EC Number: 228-041-1
• MDL Number: MFCD00009486
• Beilstein Number: 1732738
• PubChem SID: 24885213; 162097259; 24847039
• PubChem CID: 22468

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.070511
• LogD (pH = 7.4): 3.070511
• Log P: 3.070511
• Molar Refractivity: 33.7343 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 °C(lit.); 92°C
• Flash Point: 17.6 °F; -8 °C
• Density: 0.697 g/ml; 0.697 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.403(lit.); n20/D 1.404
• Vapor Density: 1 (vs air)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 2287
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65; R:36/37/38
• Safety Statements: 16-62; S:20-25-26-37/39
• 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 2287 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 96%
• Grade: purum
• Linear Formula: CH3(CH2)3C(CH3)=CH2

DETAILS

MP Biomedicals - 05222044

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111627

Packaging
5 g in ampule