Hexylresorcinol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Hexylresorcinol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Hexylresorcinol?

The molecule Hexylresorcinol presents a molecular formula of C12H18O2 and its IUPAC name is 4-hexylbenzene-1,3-diol.

Hexylresorcinol is a molecule with the chemical formula C8H17OH. It is a colorless liquid with a faint odor. It is insoluble in water, but soluble in alcohols and other organic solvents. Hexylresorcinol is used as an antiseptic and disinfectant. It is also used in the synthesis of other chemicals..

3D structure

Cartesian coordinates

Geometry of Hexylresorcinol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Hexylresorcinol WFJIVOKAWHGMBH-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Hexylresorcinol

 

Molecule descriptors

 
IUPAC name4-hexylbenzene-1,3-diol
InChI codeInChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChI KeyWFJIVOKAWHGMBH-UHFFFAOYSA-N
SMILESCCCCCCc1ccc(O)cc1O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1, 3-Dihydroxy-4-n-hexylbenzene
  • 1, 4-hexyl-
  • 1,3-Benzenediol, 4-hexyl-
  • 1,3-Dihydroxy-4-hexylbenzene
  • 1,3-Dihydroxy-4-n-hexylbenzene
  • 1-(2',4'-Dihydroxyphenyl)hexane
  • 1-(2',4'-Dihydroxyphenyl)hexane;Hexylresorcinol;4-Hexyl-1,3-benzenediol
  • 1-(2,4-Dihydroxyphenyl)hexane
  • 136-77-6
  • 4-(1-Hexyl)resorcinol
  • 4-Hexyl-1,3-benzenediol
  • 4-Hexyl-1,3-dihydroxy benzene
  • 4-Hexyl-1,3-dihydroxybenzene
  • 4-Hexyl-benzenediol
  • 4-Hexylresorcine
  • 4-Hexylresorcinol
  • 4-Hexylresorcinol, 8CI
  • 4-hexyl resorcinol
  • 4-hexylbenzene-1,3-diol
  • 4-n-Hexylresorcinol
  • A807126
  • AB00052011_05
  • AC-12698
  • AC-31726
  • ACT05713
  • AI3-08055
  • AS-40438
  • Adrover
  • Antascarin
  • Ascaricid
  • Ascarinol
  • Ascaryl
  • BBL023042
  • BCBcMAP01_000093
  • BCP31316
  • BDBM50292636
  • BENZENE,1,3-DIHYDROXY,4-HEXYL
  • BRN 2048312
  • BSPBio_002122
  • CCG-40207
  • CCRIS 888
  • CS-4477
  • Caprokol
  • Crystoids
  • Cystoids anthelmintic
  • D04441
  • DB11254
  • DSSTox_CID_699
  • DSSTox_GSID_20699
  • DSSTox_RID_75743
  • DivK1c_000094
  • E-586
  • EverFresh
  • FT-0618587
  • Gelovermin
  • H0139
  • HMS1920D09
  • HMS2091J15
  • HMS3885J08
  • HMS500E16
  • HSDB 566
  • HY-B0986
  • Hexylresorcin
  • Hexylresorcinol
  • Hexylresorcinol, BAN, USAN
  • Hexylresorcinolum
  • Hexylresorzin
  • Hidesol
  • IDI1_000094
  • INS NO.586
  • INS-586
  • KBio1_000094
  • KBio2_001349
  • KBio2_003917
  • KBio2_006485
  • KBio3_001342
  • KBioGR_000341
  • KBioSS_001349
  • MFCD00002284
  • MLS002152930
  • Mycoderm
  • NCGC00091208-01
  • NCGC00091208-02
  • NCGC00091208-03
  • NCGC00091208-04
  • NCGC00091208-05
  • NCGC00091208-06
  • NCGC00091208-07
  • NCGC00091208-09
  • NCGC00091208-11
  • NCGC00254302-01
  • NCGC00259812-01
  • NCI-C55787
  • NCI60_001129
  • NINDS_000094
  • NSC 1570
  • NSC-1570
  • NSC-757056
  • NSC1570
  • NSC757056
  • Oxana
  • Pharmakon1600-01500330
  • Prensol
  • Q-201203
  • Q229969
  • QTL1_000043
  • R9QTB5E82N
  • Resorcinol, 4-hexyl-
  • S.T. 37
  • SBI-0051404.P003
  • SMP1_000009
  • SMR000112060
  • SPECTRUM1500330
  • SR-05000002054
  • SR-05000002054-1
  • ST 37
  • ST-37
  • STL008005
  • Sucrets
  • WLN: QR CQ D6
  • Worm-agen
  • Z1259339944
  • benzene, 4-hexyl-1,3-dihydroxy-
  • hexylresorcinol
  • p-Hexylresorcinol
  • s4571

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1576892
  • CAS-136-77-6
  • UNII-R9QTB5E82N
  • AKOS005683587
  • BRD-K99946902-001-02-6
  • DTXSID1020699
  • CHEMBL443605
  • CHEBI:93749
  • Tox21_111102
  • Tox21_202263
  • Tox21_300357
  • Tox21_111102_1
  • EINECS 205-257-4
  • SPBio_001057
  • SCHEMBL29107
  • Spectrum_000869
  • Spectrum2_000989
  • Spectrum3_000451
  • Spectrum4_000001
  • Spectrum5_000794

Physico-Chemical properties

IUPAC name4-hexylbenzene-1,3-diol
Molecular formulaC12H18O2
Molecular weight194.27
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity59.49
LogP3.2
Topological polar surface area40.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.