hex-3-yne

• ChemBase ID: 89893
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CCC#CCC
• Canonical SMILES: CCC#CCC
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3
• InChIKey: DQQNMIPXXNPGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-yne
• IUPAC Traditional name: 3-hexyne
• Synonyms: Diethylacetylene; 3-HEXYNE; 3-Hexyne; Hex-3-yne; 3-己炔

Database IDs

• CAS Number: 928-49-4
• EC Number: 213-173-4
• MDL Number: MFCD00009381
• Beilstein Number: 1731158
• PubChem SID: 24858544; 24877775; 162076748
• PubChem CID: 13568
• Chemspider ID: 12979
• Wikipedia Title: 3-Hexyne

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7158446
• LogD (pH = 7.4): 2.7158446
• Log P: 2.7158446
• Molar Refractivity: 28.7696 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

• Solubility: low in water
• Apperance: Colorless liquid
• Melting Point: -105°C
• Boiling Point: 80-82°C; 81 - 82°C; 81-82 °C(lit.); 81-82°C
• Flash Point: -10°C(14°F); -14 °C; -14 °C, 259 K; -14°C; 6.8 °F
• Density: 0.721; 0.723; 0.723 g/cm^3; 0.723 g/mL at 25 °C(lit.)
• Refractive Index: 1.4110; n20/D 1.411; n20/D 1.411(lit.)
• Vapor Pressure: 186 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• European Hazard Symbols: Flammable (F); 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; 11-36/37/38-65; R11 R36/37/38 R65
• Safety Statements: 16-26-36-62; 7/9-16-26-33-37-43h-60; S16 S26 S36 S62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-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: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: C2H5C≡CC2H5

DETAILS

MP Biomedicals - 05208525

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 306894

Packaging
5, 25 g in glass bottle

REFERENCES

• On heating under pressure with norbornene and CO in the presence of Dodecacarbonyltriruthenium, 10507, alkynes undergo aromatization to give condensed hydroquinones: Organometallics, 17, 766 (1998). For reaction scheme, see 2-Hexyne, B22405.