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38464-04-9 molecular structure
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2-(3,4-diethoxyphenyl)acetic acid

ChemBase ID: 25755
Molecular Formular: C12H16O4
Molecular Mass: 224.25304
Monoisotopic Mass: 224.10485899
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(=O)O)OCC)OCC
Canonical SMILES:
CCOc1cc(ccc1OCC)CC(=O)O
InChI:
InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKey:
FIKUHWAANCXBGJ-UHFFFAOYSA-N

Cite this record

CBID:25755 http://www.chembase.cn/molecule-25755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-diethoxyphenyl)acetic acid
IUPAC Traditional name
(3,4-diethoxyphenyl)acetic acid
Synonyms
(3,4-Diethoxyphenyl)acetic acid
2-(3,4-Diethoxyphenyl)acetic acid
CAS Number
38464-04-9
MDL Number
MFCD00040785
PubChem SID
160989062
PubChem CID
579813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 579813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.06577  H Acceptors
H Donor LogD (pH = 5.5) 0.5628191 
LogD (pH = 7.4) -1.1108724  Log P 2.0092676 
Molar Refractivity 59.7892 cm3 Polarizability 23.259945 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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