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4-Hexylphenol - ≥98.0%(GC), high purity , CAS No.2446-69-7
Basic Description
Synonyms
4-n-Hexylphenol | SR-01000398912 | BIDD:ER0077 | CHEBI:34439 | EINECS 219-501-2 | p-n-Hexylphenol | 4-Hexylphenol, AldrichCPR | SR-01000398912-1 | 4-HEXYLBENZOLOL | 4-Hexylphenol, >=98.0% (HPLC) | EU-0034692 | SCHEMBL152397 | H0611 | p-Hexylphenol | Pheno
Specifications & Purity
≥98%(GC)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
1-hydroxy-2-unsubstituted benzenoids
Intermediate Tree Nodes
Not available
Direct Parent
1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
External Descriptors
phenols
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488182351
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488182351
IUPAC Name
4-hexylphenol
INCHI
InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
InChIKey
SZWBRVPZWJYIHI-UHFFFAOYSA-N
Smiles
CCCCCCC1=CC=C(C=C1)O
Isomeric SMILES
CCCCCCC1=CC=C(C=C1)O
WGK Germany
3
Molecular Weight
178.28
Beilstein
6(3)1994
Reaxy-Rn
387122
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387122&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air sensitive
Melt Point(°C)
31 °C
Molecular Weight
178.270 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
5
Exact Mass
178.136 Da
Monoisotopic Mass
178.136 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
114.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2518267