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52244-70-9 molecular structure
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4-(4-methoxyphenyl)butan-1-ol

ChemBase ID: 67453
Molecular Formular: C11H16O2
Molecular Mass: 180.24354
Monoisotopic Mass: 180.11502975
SMILES and InChIs

SMILES:
C(CCCc1ccc(cc1)OC)O
Canonical SMILES:
OCCCCc1ccc(cc1)OC
InChI:
InChI=1S/C11H16O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3
InChIKey:
ONIBHZIXCLTLNO-UHFFFAOYSA-N

Cite this record

CBID:67453 http://www.chembase.cn/molecule-67453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)butan-1-ol
IUPAC Traditional name
4-(4-hydroxybutyl)anisole
Synonyms
4-(4-Methoxyphenyl)-1-butanol
4-(4'-Methoxyphenyl)butan-1-ol
4-(1-Hydroxybut-4-yl)anisole
4-(4-Methoxyphenyl)-1-butanol
4-(4-甲氧苯基)-1-丁醇
CAS Number
52244-70-9
EC Number
257-782-3
MDL Number
MFCD00002972
PubChem SID
24851309
162033188
PubChem CID
97660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.974289  H Acceptors
H Donor LogD (pH = 5.5) 2.2260234 
LogD (pH = 7.4) 2.2260234  Log P 2.2260234 
Molar Refractivity 53.2941 cm3 Polarizability 20.753834 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
3-4 °C(lit.) expand Show data source
Boiling Point
160-161 °C/8 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.042 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.526(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Linear Formula
CH3OC6H4(CH2)4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 188239 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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