1-Butyl-4-eth-1-ynylbenzene

The systematic name of this chemical is 1-butyl-4-ethynylbenzene. With the CAS registry number 79887-09-5, it is also named as 4-Butylphenylacetylene. The product's categories are Aromatic Compounds; Miscellaneous; Phenyls & Phenyl-Het; Acetylenes; Alkynes; Organic Building Blocks; Terminal. It is colorless to yellow liquid which is used as intermediate of liquid crystal. Additionally, this chemical should be sealed in the container and kept away from light and heat.

The other characteristics of 1-Butyl-4-ethynylbenzene can be summarized as: (1)ACD/LogP: 4.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.45; (4)ACD/LogD (pH 7.4): 4.45; (5)ACD/BCF (pH 5.5): 1429.34; (6)ACD/BCF (pH 7.4): 1429.34; (7)ACD/KOC (pH 5.5): 6310.22; (8)ACD/KOC (pH 7.4): 6310.22; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 52.33 cm³; (15)Molar Volume: 173.1 cm³; (16)Polarizability: 20.74×10^-24 cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.91 g/cm³; (19)Flash Point: 80.4 °C; (20)Enthalpy of Vaporization: 44.29 kJ/mol; (21)Boiling Point: 225.2 °C at 760 mmHg; (22)Vapour Pressure: 0.131 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:C#Cc1ccc(cc1)CCCC
2. InChI:InChI=1/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3 
3. InChIKey:ZVWWYEHVIRMJIE-UHFFFAOYAN
4. Std. InChI:InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3 
5. Std. InChIKey:ZVWWYEHVIRMJIE-UHFFFAOYSA-N