1-Butyl-4-ethynylbenzene

• CAS: 79887-09-5
• Catalog Number: ACM79887095
• Category: Alkynes
• Molecular Weight: 158.24
• Molecular Formula: C12H14
• Synonyms: 4-Butylphenylacetylene
• IUPAC Name: 1-butyl-4-ethynylbenzene
• Canonical SMILES: CCCCC1=CC=C(C=C1)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
• InChI Key: ZVWWYEHVIRMJIE-UHFFFAOYSA-N
• Density: Air Sensitive,Heat Sensitive
• Appearance: Colorless to Light orange to Yellow clear liquid
• Storage: Store under inert gas,0-10°C
• Complexity: 152
• Covalently-Bonded Unit Count: 1
• Exact Mass: 158.10955g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.H227 : Combustible liquid.
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 12
• MDL Number: MFCD00173885
• Monoisotopic Mass: 158.10955g/mol
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P210 : Keep away from heat/sparks/open flames/hot surfaces. No smoking.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P370 + P378 : In case of fire: Use dry sand, dry chemical or alcohol-resistant foam to extinguish.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P403 + P235 : Store in a well-ventilated place. Keep cool.
• Refractive Index: 1.53
• RIDADR: UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
• Rotatable Bond Count: 4
• Signal Word: Warning
• Specific Gravity: 0.9
• Symbol: GHS02
• XLogP3: 4

Custom Q&A

What is the molecular formula of 1-Butyl-4-ethynylbenzene?

The molecular formula of 1-Butyl-4-ethynylbenzene is C12H14.

What is the molecular weight of 1-Butyl-4-ethynylbenzene?

The molecular weight of 1-Butyl-4-ethynylbenzene is 158.24 g/mol.

What is the IUPAC name of 1-Butyl-4-ethynylbenzene?

The IUPAC name of 1-Butyl-4-ethynylbenzene is 1-butyl-4-ethynylbenzene.

What is the InChI of 1-Butyl-4-ethynylbenzene?

The InChI of 1-Butyl-4-ethynylbenzene is InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3.

What is the InChIKey of 1-Butyl-4-ethynylbenzene?

The InChIKey of 1-Butyl-4-ethynylbenzene is ZVWWYEHVIRMJIE-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Butyl-4-ethynylbenzene?

The canonical SMILES of 1-Butyl-4-ethynylbenzene is CCCCC1=CC=C(C=C1)C#C.

What is the CAS number of 1-Butyl-4-ethynylbenzene?

The CAS number of 1-Butyl-4-ethynylbenzene is 79887-09-5.

What is the European Community (EC) number of 1-Butyl-4-ethynylbenzene?

The European Community (EC) number of 1-Butyl-4-ethynylbenzene is 628-381-4.

What is the DSSTox Substance ID of 1-Butyl-4-ethynylbenzene?

The DSSTox Substance ID of 1-Butyl-4-ethynylbenzene is DTXSID40379404.

Is 1-Butyl-4-ethynylbenzene a canonicalized compound?

Yes, 1-Butyl-4-ethynylbenzene is a canonicalized compound according to PubChem.