hept-1-yne

• ChemBase ID: 89880
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C#CCCCCC
• Canonical SMILES: CCCCCC#C
• InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
• InChIKey: YVXHZKKCZYLQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-1-yne
• IUPAC Traditional name: 1-heptyne
• Synonyms: n-Pentylacetylene; 1-Heptyne; Hept-1-yne; 1-HEPTYNE; 1-庚炔

Database IDs

• CAS Number: 628-71-7
• EC Number: 211-051-5
• MDL Number: MFCD00009529
• Beilstein Number: 1733518
• PubChem SID: 162076735; 24854674; 24874083
• PubChem CID: 12350

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7685518
• LogD (pH = 7.4): 2.7685518
• Log P: 2.7685518
• Molar Refractivity: 32.4708 cm^3
• Polarizability: 12.564783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -81 °C(lit.); -81°C; -81°C
• Boiling Point: 98-100°C; 98-100°C; 99-100 °C(lit.)
• Flash Point: -10°C(14°F); -2 °C; -2°C; 28.4 °F
• Density: 0.733; 0.733 g/mL at 25 °C(lit.); 0.736
• Refractive Index: 1.4095; n20/D 1.408(lit.); n20/D 1.409
• Vapor Pressure: 93.1 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• 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-P243-P301+P330+P331-P315-P403+P233; P210-P261-P301 + P310-P305 + P351 + P338-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 3295 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)4C≡CH

DETAILS

MP Biomedicals - 05214527

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244414

Packaging
25, 100 mL in glass bottle

REFERENCES

• For triphasic bromination or cyanation in the 1-position, see 1-Octyne, A12440.