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872183-39-6 molecular structure
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3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde

ChemBase ID: 311554
Molecular Formular: C14H14O3
Molecular Mass: 230.25916
Monoisotopic Mass: 230.09429431
SMILES and InChIs

SMILES:
c1(c(cc(cc1CC=C)C=O)OC)OCC#C
Canonical SMILES:
C#CCOc1c(CC=C)cc(cc1OC)C=O
InChI:
InChI=1S/C14H14O3/c1-4-6-12-8-11(10-15)9-13(16-3)14(12)17-7-5-2/h2,4,8-10H,1,6-7H2,3H3
InChIKey:
CXEUEEOWEPCZRS-UHFFFAOYSA-N

Cite this record

CBID:311554 http://www.chembase.cn/molecule-311554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
IUPAC Traditional name
3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
Synonyms
3-allyl-5-methoxy-4-(2-propyn-1-yloxy)benzaldehyde
CAS Number
872183-39-6
MDL Number
MFCD02629580

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6970594  LogD (pH = 7.4) 2.6970594 
Log P 2.6970594  Molar Refractivity 67.4359 cm3
Polarizability 25.121506 Å3 Polar Surface Area 35.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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