hex-1-yn-1-ylbenzene

• ChemBase ID: 112717
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: CCCCC#Cc1ccccc1
• Canonical SMILES: CCCCC#Cc1ccccc1
• InChI: InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3
• InChIKey: VBRLZTLFLNZEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-yn-1-ylbenzene
• IUPAC Traditional name: hex-1-yn-1-ylbenzene
• Synonyms: 1-PHENYL-1-HEXYNE; 1-Hexynylbenzene; 1-Phenyl-1-hexyne; 1-己炔基苯; 1-苯基-1-己炔

Database IDs

• CAS Number: 1129-65-3
• MDL Number: MFCD00039969
• PubChem SID: 162097557; 24862199
• PubChem CID: 136908

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.294217
• LogD (pH = 7.4): 4.294217
• Log P: 4.294217
• Molar Refractivity: 50.5341 cm^3
• Polarizability: 20.35499 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-232 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.9 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5349(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5C≡C(CH2)3CH3

DETAILS

MP Biomedicals - 05225476

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 363499

Packaging
10 g in glass bottle