Home > Compound List > Compound details
5048-19-1 molecular structure
click picture or here to close

hex-5-enenitrile

ChemBase ID: 86393
Molecular Formular: C6H9N
Molecular Mass: 95.14236
Monoisotopic Mass: 95.07349929
SMILES and InChIs

SMILES:
N#CCCCC=C
Canonical SMILES:
C=CCCCC#N
InChI:
InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2
InChIKey:
UNAQSRLBVVDYGP-UHFFFAOYSA-N

Cite this record

CBID:86393 http://www.chembase.cn/molecule-86393.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hex-5-enenitrile
IUPAC Traditional name
hex-5-enenitrile
Synonyms
5-Cyano-1-pentene
Hex-5-enenitrile 97%
5-Hexenenitrile
5-己烯腈
5-己腈
CAS Number
5048-19-1
EC Number
000-000-0
MDL Number
MFCD00067056
Beilstein Number
1739773
PubChem SID
24873444
162073509
PubChem CID
123222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.564857  LogD (pH = 7.4) 1.564857 
Log P 1.564857  Molar Refractivity 30.097 cm3
Polarizability 11.389248 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
160-162°C expand Show data source
160-162°C expand Show data source
165 °C(lit.) expand Show data source
Flash Point
104 °F expand Show data source
40 °C expand Show data source
40°C(104°F) expand Show data source
54°C expand Show data source
Density
0.837 g/mL at 25 °C(lit.) expand Show data source
0.840 expand Show data source
Refractive Index
1.4260 expand Show data source
n20/D 1.427(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1992 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22 expand Show data source
37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H335 expand Show data source
H331-H302-H312-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P302+P352-P405-P501A expand Show data source
P261 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
H2C=CH(CH2)3CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 511404 external link
Packaging
1 g in glass bottle

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