hept-2-yne

• ChemBase ID: 89889
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CCCCC#CC
• Canonical SMILES: CCCCC#CC
• InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
• InChIKey: AMSFEMSYKQQCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-yne
• IUPAC Traditional name: 2-heptyne
• Synonyms: Butylmethylacetylene; 2-Heptyne; 2-Heptyne; 甲基丁基乙炔; 2-庚炔

Database IDs

• CAS Number: 1119-65-9
• EC Number: 214-285-6
• MDL Number: MFCD00039970
• Beilstein Number: 1733563
• PubChem SID: 162076744; 24864239
• PubChem CID: 14245

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1604133
• LogD (pH = 7.4): 3.1604133
• Log P: 3.1604133
• Molar Refractivity: 33.3706 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

• Boiling Point: 110-111 °C/747 mmHg(lit.); 110-111°C/747mm; 112-113°C
• Flash Point: 11 °C; 11°C(52°F); 51.8 °F
• Density: 0.745 g/mL at 25 °C(lit.); 0.753
• Refractive Index: 1.4220; n20/D 1.423(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-23-33-62; 16-26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P243-P301+P330+P331-P315; P210-P261-P305 + P351 + P338
• 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%; 98+%
• Linear Formula: CH3(CH2)3C≡CCH3

DETAILS

MP Biomedicals - 05207575

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 388602

Packaging
5 g in ampule