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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 613607Generated: November 2, 2026

1-(4-Methoxyphenyl)ethynyl-4-pentylbenzene

TOLANE 5-O1 · TOLANE 3-O1 · Pentyl p-methoxydiphenylacetylene · 1-(4-Methoxyphenyl)ethynyl-4-pentylbenzene · 1-(4-Methoxyphenyl)ethynyl-4-n-pentylbenzene · 1-methoxy-4-((4-pentylphenyl)ethynyl)benzene · 1-Pentyl-4-[2-(4-methoxyphenyl)ethynyl]benzene · 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene

https://huagongshe.com/en/chemical/613607

1-(4-Methoxyphenyl)ethynyl-4-pentylbenzene molecular structure

Identifiers & Physical Properties

CAS No.39969-28-3
Molecular formulaC20H22O
Average molar mass278.4 g/mol
Monoisotopic mass278.16706532 g/mol
SMILESCCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIKeyULPSMBQBIIZGAI-UHFFFAOYSA-N
PubChem CID613607
EC No.836-030-3
DTXSIDDTXSID70346624

Chemical & Physical Properties

XLogP6.3
Topological polar surface area9.2
Hydrogen bond donors0
Hydrogen bond acceptors1
Rotatable bonds7
Heavy atoms21
Formal charge0
Complexity331
Chemical classesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Melting point47°C
Boiling point168-170°C/0.5mm
Density1.03±0.1 g/cm3(Predicted)
Flash point168-170°C/0.5mm
Storage conditionsStore at room temperature
Physical statepowder to crystal
ColorWhite to Light yellow
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH413
GHS precautionary statementsP501-P273
Customs code2909.30.6000

Safety & Regulations

GHS classificationH413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Customs code2909.30.6000
Signal wordWarning
GHS pictogramGHS07
GHS hazard statementsH413
GHS precautionary statementsP501-P273