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18979-55-0 molecular structure
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4-(hexyloxy)phenol

ChemBase ID: 149044
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
CCCCCCOc1ccc(cc1)O
Canonical SMILES:
CCCCCCOc1ccc(cc1)O
InChI:
InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
InChIKey:
XIIIHRLCKLSYNH-UHFFFAOYSA-N

Cite this record

CBID:149044 http://www.chembase.cn/molecule-149044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hexyloxy)phenol
IUPAC Traditional name
4-hexyloxyphenol
Synonyms
4-(Hexyloxy)phenol
Hydroquinone monohexyl ether
4-n-Hexyloxyphenol
4-己氧基苯酚
4-正己氧基苯酚
CAS Number
18979-55-0
EC Number
242-713-1
MDL Number
MFCD00002337
Beilstein Number
473079
PubChem SID
24853314
162243213
PubChem CID
29354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.929979  H Acceptors
H Donor LogD (pH = 5.5) 3.7250295 
LogD (pH = 7.4) 3.7237725  Log P 3.7250457 
Molar Refractivity 57.5777 cm3 Polarizability 22.660845 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-47°C expand Show data source
45-47 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-51/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36-61 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335-H411 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CH3(CH2)5OC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 222127 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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