Home > Compound List > Compound details
44817-99-4 molecular structure
click picture or here to close

N-(3-hydroxypropyl)prop-2-enamide

ChemBase ID: 156365
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
C=CC(=O)NCCCO
Canonical SMILES:
OCCCNC(=O)C=C
InChI:
InChI=1S/C6H11NO2/c1-2-6(9)7-4-3-5-8/h2,8H,1,3-5H2,(H,7,9)
InChIKey:
ZEMHQYNMVKDBFJ-UHFFFAOYSA-N

Cite this record

CBID:156365 http://www.chembase.cn/molecule-156365.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxypropyl)prop-2-enamide
IUPAC Traditional name
N-(3-hydroxypropyl)prop-2-enamide
Synonyms
AAP
N-(3-Hydroxypropyl)acrylamide
3-Acryloylamino-1-propanol solution
N-(3-羟丙基)丙烯酰胺
3-丙酰胺基-1-丙醇 溶液
CAS Number
44817-99-4
MDL Number
MFCD10567360
PubChem SID
162250503
PubChem CID
10396866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10396866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.686715  H Acceptors
H Donor LogD (pH = 5.5) -0.68050796 
LogD (pH = 7.4) -0.6804621  Log P -0.6804615 
Molar Refractivity 35.168 cm3 Polarizability 13.387065 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.041 g/mL at 20 °C expand Show data source
1.058 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.378 expand Show data source
n20/D 1.419 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Purity
≥98.0% expand Show data source
≥98.0% (HPLC) expand Show data source
Concentration
~25% in H2O expand Show data source
~50% in H2O expand Show data source
Grade
Selectophore™ expand Show data source
Contains
0.01 hydroquinone as stabilizer expand Show data source
0.01% hydroquinone as stabilizer expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42711 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle