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91219-90-8 molecular structure
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(4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate

ChemBase ID: 139090
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
Cc1cnc(c(c1OC)C)COC(=O)C
Canonical SMILES:
COc1c(C)cnc(c1C)COC(=O)C
InChI:
InChI=1S/C11H15NO3/c1-7-5-12-10(6-15-9(3)13)8(2)11(7)14-4/h5H,6H2,1-4H3
InChIKey:
OKIMSBLHXKXTTE-UHFFFAOYSA-N

Cite this record

CBID:139090 http://www.chembase.cn/molecule-139090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate
IUPAC Traditional name
(4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate
Synonyms
2-(Acetoxymethyl)-4-methoxy-3,5-dimethylpyridine
2-(乙酰氧基甲基)-4-甲氧基-3,5-二甲基吡啶
CAS Number
91219-90-8
MDL Number
MFCD03701547
PubChem SID
162233340
24879929
PubChem CID
5067289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
561347 external link Add to cart Please log in.
Data Source Data ID
PubChem 5067289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6591704  LogD (pH = 7.4) 1.3533034 
Log P 1.3799925  Molar Refractivity 55.8919 cm3
Polarizability 21.78028 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45.5-49.5 °C(lit.) 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
26-36 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
Empirical Formula (Hill Notation)
C11H15NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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