Home > Compound List > Compound details
3088-44-6 molecular structure
click picture or here to close

3-(prop-2-en-1-yloxy)propanenitrile

ChemBase ID: 108504
Molecular Formular: C6H9NO
Molecular Mass: 111.14176
Monoisotopic Mass: 111.06841391
SMILES and InChIs

SMILES:
C=CCOCCC#N
Canonical SMILES:
C=CCOCCC#N
InChI:
InChI=1S/C6H9NO/c1-2-5-8-6-3-4-7/h2H,1,3,5-6H2
InChIKey:
IXXSWIVBWMKRHZ-UHFFFAOYSA-N

Cite this record

CBID:108504 http://www.chembase.cn/molecule-108504.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(prop-2-en-1-yloxy)propanenitrile
IUPAC Traditional name
propionitrile, 3-allyloxy-
Synonyms
β-ALLYLOXYPROPIONITRILE
CAS Number
3088-44-6
PubChem SID
162094150
PubChem CID
76527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207613 external link Add to cart Please log in.
Data Source Data ID
PubChem 76527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6287442  LogD (pH = 7.4) 0.6287442 
Log P 0.6287442  Molar Refractivity 31.9385 cm3
Polarizability 12.074517 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UG0175000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207613 external link
MP Biomedicals Rare Chemical collection

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