2-methylhex-1-en-3-yne

• ChemBase ID: 140199
• Molecular Formular: C7H10
• Molecular Mass: 94.1543
• Monoisotopic Mass: 94.07825032
• SMILES: CCC#CC(=C)C
• Canonical SMILES: CCC#CC(=C)C
• InChI: InChI=1S/C7H10/c1-4-5-6-7(2)3/h2,4H2,1,3H3
• InChIKey: IXPWKHNDQICVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhex-1-en-3-yne
• IUPAC Traditional name: 2-methylhex-1-en-3-yne
• Synonyms: 2-Methyl-1-hexen-3-yne; Ethyl isopropenyl acetylene; 2-甲基-1-己烯-3-炔

Database IDs

• CAS Number: 23056-94-2
• MDL Number: MFCD00041629
• Beilstein Number: 1918823
• PubChem SID: 162234443; 24871869
• PubChem CID: 140990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.655218
• LogD (pH = 7.4): 2.655218
• Log P: 2.655218
• Molar Refractivity: 33.0957 cm^3
• Polarizability: 12.336684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C; 130 °C(lit.)
• Flash Point: 39.2 °F; 4 °C; 4°C(39°F)
• Density: 0.757; 0.758 g/mL at 25 °C(lit.)
• Refractive Index: 1.4530; n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16-29-33; 16-33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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%
• Linear Formula: C2H5C≡CC(CH3)=CH2

DETAILS

Sigma Aldrich - 483125

Packaging
5 g in glass bottle