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20401-88-1 molecular structure
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3-(4-methoxyphenyl)propanal

ChemBase ID: 142862
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
COc1ccc(cc1)CCC=O
Canonical SMILES:
COc1ccc(cc1)CCC=O
InChI:
InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
InChIKey:
ZOXCMZXXNOSBHU-UHFFFAOYSA-N

Cite this record

CBID:142862 http://www.chembase.cn/molecule-142862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)propanal
IUPAC Traditional name
3-(4-methoxyphenyl)propanal
Synonyms
3-(4-Methoxyphenyl)propionaldehyde
3-(4-METHOXYPHENYL)PROPANAL
3-(4-甲氧基苯基)丙醛
CAS Number
20401-88-1
MDL Number
MFCD00673205
PubChem SID
162237088
PubChem CID
11126607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11126607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.580864  H Acceptors
H Donor LogD (pH = 5.5) 1.7392752 
LogD (pH = 7.4) 1.7392752  Log P 1.7392752 
Molar Refractivity 47.5044 cm3 Polarizability 18.439238 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.037 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.529 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
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 715778 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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