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5459-58-5 molecular structure
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butyl 2-cyanoacetate

ChemBase ID: 140415
Molecular Formular: C7H11NO2
Molecular Mass: 141.16774
Monoisotopic Mass: 141.0789786
SMILES and InChIs

SMILES:
CCCCOC(=O)CC#N
Canonical SMILES:
CCCCOC(=O)CC#N
InChI:
InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
InChIKey:
DJACTCNGCHPGOI-UHFFFAOYSA-N

Cite this record

CBID:140415 http://www.chembase.cn/molecule-140415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl 2-cyanoacetate
IUPAC Traditional name
butyl 2-cyanoacetate
Synonyms
Butyl 2-cyanoacetate
Butyl cyanoacetate
氰乙酸丁酯
CAS Number
5459-58-5
EC Number
226-730-1
MDL Number
MFCD00001941
PubChem SID
162234659
24854752
PubChem CID
79571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.9809265  H Acceptors
H Donor LogD (pH = 5.5) 1.1964813 
LogD (pH = 7.4) 1.1853839  Log P 1.1966246 
Molar Refractivity 36.6098 cm3 Polarizability 14.263023 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
APHA: ≤60 expand Show data source
Boiling Point
115 °C/15 mmHg(lit.) expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
0.993 g/mL at 25 °C(lit.) expand Show data source
0.998-1.002 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.425(lit.) expand Show data source
RTECS
AG3692500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3276 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
RID/ADR
UN 3276 6.1/PG 3 expand Show data source
Purity
≥99.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
Lonza quality expand Show data source
Impurities
≤0.10% water expand Show data source
Linear Formula
NCCH2CO2(CH2)3CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 245704 external link
Packaging
100 mL in glass bottle
Sigma Aldrich - 691283 external link
Packaging
1 kg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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