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537-33-7 molecular structure
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4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol

ChemBase ID: 129480
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
OC/C=C/c1cc(OC)c(O)c(OC)c1
Canonical SMILES:
OC/C=C/c1cc(OC)c(c(c1)OC)O
InChI:
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3
InChIKey:
LZFOPEXOUVTGJS-UHFFFAOYSA-N

Cite this record

CBID:129480 http://www.chembase.cn/molecule-129480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
IUPAC Traditional name
sinapic alcohol
Synonyms
sinapoyl alcohol
4-hydroxy-3,5-dimethoxycinnamyl alcohol
Sinapyl alcohol
Sinapyl alcohol
4-羟基-3,5-二甲氧基肉桂醇
芥子醇
CAS Number
537-33-7
MDL Number
MFCD00192441
PubChem SID
24865257
162223773
PubChem CID
5280507
Wikipedia Title
Sinapyl_alcohol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
404586 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.401173  H Acceptors
H Donor LogD (pH = 5.5) 1.1968497 
LogD (pH = 7.4) 1.192625  Log P 1.1969038 
Molar Refractivity 58.0998 cm3 Polarizability 21.958263 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colourless solid expand Show data source
Melting Point
61-65 °C(lit.) expand Show data source
61–65 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
80% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
HOC6H2(OCH3)2CH=CHCH2OH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404586 external link
Packaging
100 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 404586.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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