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60563-13-5 molecular structure
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ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate

ChemBase ID: 137708
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
CCOC(=O)Cc1ccc(c(c1)OC)O
Canonical SMILES:
CCOC(=O)Cc1ccc(c(c1)OC)O
InChI:
InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3
InChIKey:
AWPMWZHWVKXADV-UHFFFAOYSA-N

Cite this record

CBID:137708 http://www.chembase.cn/molecule-137708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
IUPAC Traditional name
ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Synonyms
Ethyl 4-hydroxy-3-methoxyphenylacetate
Ethyl homovanillate
4-羟基-3-甲氧基苯基乙酸乙酯
高香兰酸乙酯
CAS Number
60563-13-5
EC Number
262-298-0
MDL Number
MFCD00009180
PubChem SID
162231970
24851854
PubChem CID
108965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
197971 external link Add to cart Please log in.
Data Source Data ID
PubChem 108965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.936354  H Acceptors
H Donor LogD (pH = 5.5) 1.6524438 
LogD (pH = 7.4) 1.6512066  Log P 1.6524595 
Molar Refractivity 55.3274 cm3 Polarizability 21.603207 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-47 °C(lit.) expand Show data source
Boiling Point
180-185 °C/14 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
HOC6H3(OCH3)CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 197971 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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