Home > Compound List > Compound details
5100-36-7 molecular structure
click picture or here to close

ethyl 6-isocyanatohexanoate

ChemBase ID: 146250
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
CCOC(=O)CCCCCN=C=O
Canonical SMILES:
O=C=NCCCCCC(=O)OCC
InChI:
InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3
InChIKey:
ZCLBSYCOBSMTMV-UHFFFAOYSA-N

Cite this record

CBID:146250 http://www.chembase.cn/molecule-146250.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-isocyanatohexanoate
IUPAC Traditional name
ethyl 6-isocyanatohexanoate
Synonyms
Ethyl 6-isocyanatocaproate
6-Isocyanatohexanoic acid ethyl ester
Ethyl 6-isocyanatohexanoate
6-异氰酰己酸乙酯
6-异氰酰己炔羧酸乙酯
CAS Number
5100-36-7
MDL Number
MFCD00078410
Beilstein Number
2413826
PubChem SID
24872989
162240449
PubChem CID
3445675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3445675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.352877  LogD (pH = 7.4) 1.352877 
Log P 1.352877  Molar Refractivity 47.5969 cm3
Polarizability 18.615772 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
253 °C(lit.) expand Show data source
253°C expand Show data source
Density
1.032 expand Show data source
1.032 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4390 expand Show data source
n20/D 1.439(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2206 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
III expand Show data source
Risk Statements
20/21/22-36 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37/39 expand Show data source
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H319-H332 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A 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
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
OCN(CH2)5CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 495611 external link
Packaging
2 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