pent-4-en-1-yn-1-ylbenzene

• ChemBase ID: 142657
• Molecular Formular: C11H10
• Molecular Mass: 142.1971
• Monoisotopic Mass: 142.07825032
• SMILES: C=CCC#Cc1ccccc1
• Canonical SMILES: C=CCC#Cc1ccccc1
• InChI: InChI=1S/C11H10/c1-2-3-5-8-11-9-6-4-7-10-11/h2,4,6-7,9-10H,1,3H2
• InChIKey: XFUQCDNMEJGDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-1-yn-1-ylbenzene
• IUPAC Traditional name: pent-4-en-1-yn-1-ylbenzene
• Synonyms: 1-Phenylpent-4-en-1-yne; 5-Phenylpent-1-en-4-yne; 1-Phenyl-4-penten-1-yne; 1-苯基戊-4-烯-1-炔; 5-苯基戊-1-烯-4-炔; 1-苯基-4-戊烯-1-炔

Database IDs

• CAS Number: 4289-20-7
• MDL Number: MFCD03837717
• PubChem SID: 162236883
• PubChem CID: 5149879

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5456605
• LogD (pH = 7.4): 3.5456605
• Log P: 3.5456605
• Molar Refractivity: 45.9772 cm^3
• Polarizability: 18.282183 Å^3

PROPERTIES

Physical Property

• Density: 0.934 g/mL at 25 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10

DETAILS

Sigma Aldrich - 709514

Packaging
1 g in glass bottle