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625-28-5 molecular structure
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3-methylbutanenitrile

ChemBase ID: 147722
Molecular Formular: C5H9N
Molecular Mass: 83.13166
Monoisotopic Mass: 83.07349929
SMILES and InChIs

SMILES:
CC(C)CC#N
Canonical SMILES:
CC(CC#N)C
InChI:
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChIKey:
QHDRKFYEGYYIIK-UHFFFAOYSA-N

Cite this record

CBID:147722 http://www.chembase.cn/molecule-147722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutanenitrile
IUPAC Traditional name
butanenitrile, 3-methyl-
Synonyms
Isovaleronitrile
3-Methylbutanenitrile
异戊腈
CAS Number
625-28-5
EC Number
210-884-1
MDL Number
MFCD00001944
PubChem SID
24858675
162241906
PubChem CID
12244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2667267  LogD (pH = 7.4) 1.2667267 
Log P 1.2667267  Molar Refractivity 25.3995 cm3
Polarizability 9.781499 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
128-130 °C/730 mmHg(lit.) expand Show data source
Flash Point
28 °C expand Show data source
82.4 °F expand Show data source
Density
0.795 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.393(lit.) expand Show data source
RTECS
NY1750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1992 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
Risk Statements
10-22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-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 1992 3/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2CHCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 308528 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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