1-ethynyl-4-pentylbenzene

• ChemBase ID: 79484
• Molecular Formular: C13H16
• Molecular Mass: 172.26614
• Monoisotopic Mass: 172.12520051
• SMILES: C#Cc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C#C
• InChI: InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
• InChIKey: APGNXGIUUTWIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-pentylbenzene
• IUPAC Traditional name: 1-ethynyl-4-pentylbenzene
• Synonyms: 1-Ethynyl-4-(pent-1-yl)benzene; 4-(Pent-1-yl)phenylacetylene; 1-Ethynyl-4-pentylbenzene; 1-Ethynyl-4-pentylbenzene; 4-n-Pentylphenylacetylene; 1-乙炔基-4-正戊基苯

Database IDs

• CAS Number: 79887-10-8
• MDL Number: MFCD00173884
• PubChem SID: 24869320; 162044247
• PubChem CID: 2775131

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.415777
• LogD (pH = 7.4): 4.415777
• Log P: 4.415777
• Molar Refractivity: 54.6755 cm^3
• Polarizability: 22.11793 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172 °C(lit.); 172°C; 172°C
• Flash Point: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• Density: 0.885; 0.885 g/mL at 25 °C(lit.)
• Refractive Index: 1.523; n20/D 1.523(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)4C6H4C≡CH

DETAILS

Sigma Aldrich - 457477

Packaging
1, 10 g in glass bottle