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24165-67-1 molecular structure
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1-(2-methoxyphenyl)but-3-en-1-ol

ChemBase ID: 144747
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
COc1ccccc1C(CC=C)O
Canonical SMILES:
C=CCC(c1ccccc1OC)O
InChI:
InChI=1S/C11H14O2/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h3-5,7-8,10,12H,1,6H2,2H3
InChIKey:
VWOGPWOUPIUOFK-UHFFFAOYSA-N

Cite this record

CBID:144747 http://www.chembase.cn/molecule-144747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)but-3-en-1-ol
IUPAC Traditional name
1-(2-methoxyphenyl)but-3-en-1-ol
Synonyms
1-(2-Methoxyphenyl)-3-buten-1-ol
1-(2-甲氧苯基)-3-丁烯-1-醇
CAS Number
24165-67-1
MDL Number
MFCD03427117
PubChem SID
24879149
162238959
PubChem CID
221285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550973 external link Add to cart Please log in.
Data Source Data ID
PubChem 221285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.183382  H Acceptors
H Donor LogD (pH = 5.5) 2.127903 
LogD (pH = 7.4) 2.1279027  Log P 2.127903 
Molar Refractivity 52.925 cm3 Polarizability 20.58844 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)
Boiling Point
370 °C(lit.) expand Show data source
Density
1.032 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5400(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3OC6H4CH(OH)CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550973 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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