hex-1-yne

• ChemBase ID: 73331
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CCCCC#C
• Canonical SMILES: CCCCC#C
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
• InChIKey: CGHIBGNXEGJPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-yne
• IUPAC Traditional name: 1-hexyne; hexyne
• Synonyms: Hex-1-yne; 1-Hexyne; n-BUTYLACETYLENE; n-Butylacetylene; 1-己炔

Database IDs

• CAS Number: 693-02-7
• EC Number: 211-736-9
• MDL Number: MFCD00009504
• Beilstein Number: 635687
• PubChem SID: 24877774; 162038251; 24854675
• PubChem CID: 12732

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3239832
• LogD (pH = 7.4): 2.3239832
• Log P: 2.3239832
• Molar Refractivity: 27.8698 cm^3
• Polarizability: 10.717774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -132 °C(lit.); -132°C; -132°C
• Boiling Point: 69-71°C; 71-72 °C(lit.); 71-72°C
• Flash Point: -20 °C; -21°C(-5°F); -4 °F
• Density: 0.715 g/mL at 25 °C(lit.); 0.718
• Refractive Index: 1.3990; n20/D 1.399; n20/D 1.399(lit.)
• Vapor Pressure: 253 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• RTECS: MQ9691000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65; 11-65; R:36/37/38
• Safety Statements: 16-26-36-62; 9-16-29-33-62; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P273-P243-P301+P330+P331-P315
• 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: ≥95.0% (GC); 97%; 98+%
• Grade: purum
• Impurities: <2% 1-bromobutane; ≤3% 1-bromo-butane (GC)
• Linear Formula: CH3(CH2)3C≡CH

DETAILS

MP Biomedicals - 05209732

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244422

Packaging
25, 100 mL in glass bottle

REFERENCES

• The dilithiation of 1-alkynes with n-BuLi, followed by alkylation at the 3-position, is illustrated for 1-hexyne: Org. Synth. Coll., 6, 595 (1988). For [2 + 2] cycloaddition with dichloroketene to give a substituted cyclobutenone, see: Org. Synth. Coll., 8, 82 (1993).