1-Ethynyl-4-pentylbenzene - CAS 79887-10-8

Catalog:	BB036424
Product Name:	1-Ethynyl-4-pentylbenzene
CAS:	79887-10-8
Synonyms:	1-ethynyl-4-pentylbenzene

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Computed Properties

IUPAC Name:	1-ethynyl-4-pentylbenzene
Description:	1-Ethynyl-4-pentylbenzene (CAS# 79887-10-8) is an intermediate in the synthesis of new acid ceramidase-targeted acyclic 5-alkynyl and 5-heteroaryl uracil nucleosides.
Molecular Weight:	172.27
Molecular Formula:	C13H16
Canonical SMILES:	CCCCCC1=CC=C(C=C1)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
InChI Key:	APGNXGIUUTWIRE-UHFFFAOYSA-N
Boiling Point:	244.7 ℃ / 760 mmHg
Density:	0.885 g/cm³
Storage:	Keep in dark place. Sealed in dry. Room temperature.
MDL:	MFCD00173884
LogP:	3.40060

Publication Number	Title	Priority Date
CN-113117724-A	Recoverable supported Au52Cu72(SR)55 cluster catalyst and application thereof	20210426
CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326
CN-111233827-A	2, 5-disubstituted selenophene compound and synthetic method thereof	20200229
JP-2021091630-A	Liquid crystal compounds and liquid crystal compositions for high-frequency devices	20191210

PMID	Publication Date	Title	Journal
11843148	20020118	Polybenzimidazole-supported [Rh(cod)Cl]2 complex: effective catalyst for the polymerization of substituted acetylenes	Chemistry (Weinheim an der Bergstrasse, Germany)

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Precautionary Statement:	P261-P305+P351+P338
Signal Word:	Warning

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.12520051
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.12520051
Rotatable Bond Count:	5
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6