nona-1,8-diyne

• ChemBase ID: 107942
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C#CCCCCCC#C
• Canonical SMILES: C#CCCCCCC#C
• InChI: InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
• InChIKey: DMOVPHYFYSASTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nona-1,8-diyne
• IUPAC Traditional name: 1,8-nonadiyne
• Synonyms: 1,8-Nonadiyne; 1,8-NONADIYNE; 1,8-壬二炔

Database IDs

• CAS Number: 2396-65-8
• EC Number: 219-254-0
• MDL Number: MFCD00008581
• Beilstein Number: 1733443
• PubChem SID: 24849920; 162094005
• PubChem CID: 16969

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8505344
• LogD (pH = 7.4): 2.8505344
• Log P: 2.8505344
• Molar Refractivity: 40.1344 cm^3
• Polarizability: 15.148854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21 °C(lit.); -21°C
• Boiling Point: 55-55.5 °C/13 mmHg(lit.); 55-56°C/13mm
• Flash Point: 107.6 °F; 41°C(105°F); 42 °C
• Density: 0.799; 0.799 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; n20/D 1.449(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: HC≡C(CH2)5C≡CH

DETAILS

MP Biomedicals - 05205542

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161306

Packaging
10 g in glass bottle