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523-80-8 molecular structure
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4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole

ChemBase ID: 125903
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
COc1cc(CC=C)c(OC)c2OCOc12
Canonical SMILES:
C=CCc1cc(OC)c2c(c1OC)OCO2
InChI:
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKey:
QQRSPHJOOXUALR-UHFFFAOYSA-N

Cite this record

CBID:125903 http://www.chembase.cn/molecule-125903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
IUPAC Traditional name
apiol
Synonyms
Apiol
CAS Number
523-80-8
PubChem SID
162220247
PubChem CID
10659
Chemspider ID
21106259
KEGG ID
C10429
Unique Ingredient Identifier
QQ67504PXO
Wikipedia Title
Apiol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia Apiol external link
PubChem 10659 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3797076  LogD (pH = 7.4) 2.3797076 
Log P 2.3797076  Molar Refractivity 59.0386 cm3
Polarizability 23.124617 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
30 °C expand Show data source
Boiling Point
294 °C expand Show data source
Density
1.151 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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