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5406-18-8 molecular structure
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3-(4-methoxyphenyl)propan-1-ol

ChemBase ID: 52889
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCCO)OC
Canonical SMILES:
OCCCc1ccc(cc1)OC
InChI:
InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3
InChIKey:
NIIDHUCLROLCBU-UHFFFAOYSA-N

Cite this record

CBID:52889 http://www.chembase.cn/molecule-52889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)propan-1-ol
IUPAC Traditional name
3-(4-methoxyphenyl)propan-1-ol
Synonyms
3-(4-Methoxyphenyl)propan-1-ol
3-(4-Methoxyphenyl)-1-propanol
3-(4-METHOXYPHENYL)-1-PROPANOL
3-(4-甲氧苯基)-1-丙醇
CAS Number
5406-18-8
EC Number
226-463-0
MDL Number
MFCD00002952
PubChem SID
162057652
24848518
PubChem CID
79406
Flavis Number
2.173

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.963386  H Acceptors
H Donor LogD (pH = 5.5) 1.7814547 
LogD (pH = 7.4) 1.7814547  Log P 1.7814547 
Molar Refractivity 48.6931 cm3 Polarizability 18.910267 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)
Apperance
colorless viscous liquid expand Show data source
Melting Point
26 °C(lit.) expand Show data source
Boiling Point
164-168 °C/18 mmHg(lit.) expand Show data source
164-168 °F/18 mmHg expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Refractive Index
n20/D 1.532(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CH3OC6H4(CH2)3OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 142328 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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