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59997-51-2 molecular structure
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4,4-dimethyl-3-oxopentanenitrile

ChemBase ID: 81057
Molecular Formular: C7H11NO
Molecular Mass: 125.16834
Monoisotopic Mass: 125.08406398
SMILES and InChIs

SMILES:
N#CCC(=O)C(C)(C)C
Canonical SMILES:
N#CCC(=O)C(C)(C)C
InChI:
InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
InChIKey:
MXZMACXOMZKYHJ-UHFFFAOYSA-N

Cite this record

CBID:81057 http://www.chembase.cn/molecule-81057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethyl-3-oxopentanenitrile
IUPAC Traditional name
4,4-dimethyl-3-oxopentanenitrile
Synonyms
4,4-Dimethyl-3-oxopentanenitrile
Trimethylacetylacetonitrile
4,4-Dimethyl-3-oxopentanenitrile
Pivaloylacetonitrile
1-Cyano-3,3-dimethylbutan-2-one
4,4-Dimethyl-3-oxopentanenitrile
Pivaloylacetonitrile
三甲基乙酰腈
新戊酰基乙腈
4,4-二甲基-3-氧戊酰氰
新戊酰基乙腈
CAS Number
59997-51-2
EC Number
262-017-1
MDL Number
MFCD00010208
Beilstein Number
1746674
PubChem SID
24887627
162068176
24855876
PubChem CID
108871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.520012  H Acceptors
H Donor LogD (pH = 5.5) 1.8559932 
LogD (pH = 7.4) 1.8559606  Log P 1.8559935 
Molar Refractivity 35.2206 cm3 Polarizability 13.540564 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-69 °C expand Show data source
66-69 °C(lit.) expand Show data source
66-70°C expand Show data source
66-70°C expand Show data source
Boiling Point
125-126 °C/22 mmHg(lit.) expand Show data source
125-126°C/15mm expand Show data source
Storage Warning
Toxic/Harmful/Irritant expand Show data source
RTECS
SA2991000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
3439 expand Show data source
UN3439 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
III expand Show data source
Risk Statements
22 expand Show data source
25 expand Show data source
Safety Statements
36 expand Show data source
36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H312 expand Show data source
GHS Precautionary statements
P280-P301+P310-P302+P352-P321-P405-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3439 6.1/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3CCOCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 262382 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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