1-butyl-4-ethynylbenzene

• ChemBase ID: 69849
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: C(#C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C#C
• InChI: InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3
• InChIKey: ZVWWYEHVIRMJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-ethynylbenzene
• IUPAC Traditional name: 1-butyl-4-ethynylbenzene
• Synonyms: 1-Butyl-4-ethynylbenzene; 1-butyl-4-eth-1-ynylbenzene; 1-Butyl-4-eth-1-ynylbenzene; 4-n-Butylphenylacetylene; 4-Butylphenylacetylene; 1-丁基-4-乙炔基苯

Database IDs

• CAS Number: 79887-09-5
• MDL Number: MFCD00173885
• PubChem SID: 24874186; 162035574
• PubChem CID: 2775132

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9712086
• LogD (pH = 7.4): 3.9712086
• Log P: 3.9712086
• Molar Refractivity: 50.0745 cm^3
• Polarizability: 20.27107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 101 °C; 213.8 °F
• Density: 0.906 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3(CH2)3C6H4C≡CH

DETAILS

Sigma Aldrich - 521086

Packaging
5, 25 g in glass bottle