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85902-68-7 molecular structure
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2-methoxy-5-(propan-2-yl)benzaldehyde

ChemBase ID: 15447
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
c1(cc(ccc1OC)C(C)C)C=O
Canonical SMILES:
O=Cc1cc(ccc1OC)C(C)C
InChI:
InChI=1S/C11H14O2/c1-8(2)9-4-5-11(13-3)10(6-9)7-12/h4-8H,1-3H3
InChIKey:
FPZHOBMVPBJNKL-UHFFFAOYSA-N

Cite this record

CBID:15447 http://www.chembase.cn/molecule-15447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-(propan-2-yl)benzaldehyde
IUPAC Traditional name
5-isopropyl-2-methoxybenzaldehyde
Synonyms
5-Isopropyl-2-methoxybenzaldehyde
5-Isopropyl-2-methoxybenzaldehyde
5-异丙基-2-甲氧基苯甲醛
CAS Number
85902-68-7
EC Number
000-000-0
MDL Number
MFCD03095324
Beilstein Number
5923572
PubChem SID
160978754
PubChem CID
7009502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7009502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.773086  LogD (pH = 7.4) 2.773086 
Log P 2.773086  Molar Refractivity 53.296 cm3
Polarizability 20.185658 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)
Boiling Point
96°C/1mm expand Show data source
Refractive Index
1.5390 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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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