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136-77-6 molecular structure
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4-hexylbenzene-1,3-diol

ChemBase ID: 103304
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
CCCCCCc1c(O)cc(O)cc1
Canonical SMILES:
CCCCCCc1ccc(cc1O)O
InChI:
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKey:
WFJIVOKAWHGMBH-UHFFFAOYSA-N

Cite this record

CBID:103304 http://www.chembase.cn/molecule-103304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hexylbenzene-1,3-diol
IUPAC Traditional name
oxana
Synonyms
4-Hexyl-1,3-dihydroxybenzene
4-n-HEXYLRESORCINOL
4-Hexylresorcinol
4-hexylbenzene-1,3-diol
Hexylresorcinol
4-HEXYLRESORCINOL
4-己基-1,3-二羟基苯
4-己基间苯二酚
CAS Number
136-77-6
EC Number
205-257-4
MDL Number
MFCD00002284
Beilstein Number
2048312
PubChem SID
162090356
24852569
PubChem CID
3610
ATC CODE
R02AA12
CHEMBL
443605
Chemspider ID
21106121
KEGG ID
D04441
Unique Ingredient Identifier
R9QTB5E82N
Wikipedia Title
Hexylresorcinol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.552105  H Acceptors
H Donor LogD (pH = 5.5) 4.1023417 
LogD (pH = 7.4) 4.0993476  Log P 4.10238 
Molar Refractivity 58.066 cm3 Polarizability 22.509981 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble50 mg/mL, clear expand Show data source
Melting Point
65 - 67°C expand Show data source
65-67 °C(lit.) expand Show data source
65-68 °C expand Show data source
Boiling Point
333-335 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.902 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
VH1575000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22-36 expand Show data source
Safety Statements
26-36 expand Show data source
S:26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)5C6H3-1,3-(OH)2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151255 external link
Crystalline
May darken during storage.
MP Biomedicals - 05208527 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 209465 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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