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16669-59-3 molecular structure
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N-[(2-methylpropoxy)methyl]prop-2-enamide

ChemBase ID: 149078
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
CC(C)COCNC(=O)C=C
Canonical SMILES:
C=CC(=O)NCOCC(C)C
InChI:
InChI=1S/C8H15NO2/c1-4-8(10)9-6-11-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10)
InChIKey:
KCTMTGOHHMRJHZ-UHFFFAOYSA-N

Cite this record

CBID:149078 http://www.chembase.cn/molecule-149078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-methylpropoxy)methyl]prop-2-enamide
IUPAC Traditional name
N-[(2-methylpropoxy)methyl]prop-2-enamide
Synonyms
N-(Isobutoxymethyl)acrylamide
N-(异丁氧基甲基)丙烯酰胺
CAS Number
16669-59-3
MDL Number
MFCD00043107
PubChem SID
24866986
162243246
PubChem CID
27979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
436534 external link Add to cart Please log in.
Data Source Data ID
PubChem 27979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.247838  H Acceptors
H Donor LogD (pH = 5.5) 1.2571067 
LogD (pH = 7.4) 1.2571088  Log P 1.2571094 
Molar Refractivity 43.6075 cm3 Polarizability 17.128191 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
0.97 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.461(lit.) expand Show data source
RTECS
AS3630000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-46-21/22-36-43-48/20/21/22-62 expand Show data source
Safety Statements
53-26-36/37-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 + H312-H315-H317-H318-H331-H340-H350-H361f-H373 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Grade
technical grade expand Show data source
Contains
200 ppm monomethyl ether hydroquinone as inhibitor expand Show data source
Linear Formula
CH2=CHCONHCH2OCH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436534 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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